5-{[(2,3-dimethoxyphenyl)methyl]amino}-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 490835
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)N(C)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cccc(c1OC)OC)C(=O)N(C)C
• InChI: InChI=1S/C22H32N4O3/c1-6-12-26-18-11-10-16(13-17(18)20(24-26)22(27)25(2)3)23-14-15-8-7-9-19(28-4)21(15)29-5/h7-9,16,23H,6,10-14H2,1-5H3
• InChIKey: FRQMHSYYKKNMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2,3-dimethoxyphenyl)methyl]amino}-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(2,3-dimethoxyphenyl)methyl]amino}-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(2,3-dimethoxybenzyl)amino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4173807
• LogD (pH = 7.4): 1.1635528
• Log P: 2.5287375
• Molar Refractivity: 125.8881 cm^3
• Polarizability: 43.586742 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.39
• LOG S: -4.09
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4