5-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 520783
• Molecular Formular: C27H39N5O3
• Molecular Mass: 481.63026
• Monoisotopic Mass: 481.30529013
• SMILES: c12c(nn(c1CCC(C2)N1CCC(N2Cc3c(cc(c(c3)OC)OC)CC2)CC1)CC)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCC(CC1)N1CCc2c(C1)cc(c(c2)OC)OC)CC
• InChI: InChI=1S/C27H39N5O3/c1-5-32-23-7-6-21(16-22(23)26(29-32)27(33)28-2)30-12-9-20(10-13-30)31-11-8-18-14-24(34-3)25(35-4)15-19(18)17-31/h14-15,20-21H,5-13,16-17H2,1-4H3,(H,28,33)
• InChIKey: WPQRHUQQEFLFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6129327
• LogD (pH = 7.4): 0.76729697
• Log P: 2.2322817
• Molar Refractivity: 150.5228 cm^3
• Polarizability: 52.78349 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.21
• LOG S: -4.6
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 3