1-ethyl-5-[methyl(thiophen-3-ylmethyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 585171
• Molecular Formular: C22H27N5OS
• Molecular Mass: 409.54768
• Monoisotopic Mass: 409.19363151
• SMILES: c12c(nn(c1CCC(C2)N(Cc1cscc1)C)CC)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cscc1)C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H27N5OS/c1-3-27-20-5-4-18(26(2)14-17-8-11-29-15-17)12-19(20)21(25-27)22(28)24-13-16-6-9-23-10-7-16/h6-11,15,18H,3-5,12-14H2,1-2H3,(H,24,28)
• InChIKey: FODWOGXSQQUOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-[methyl(thiophen-3-ylmethyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-5-[methyl(thiophen-3-ylmethyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-ethyl-5-[methyl(3-thienylmethyl)amino]-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44962287
• LogD (pH = 7.4): 1.3217458
• Log P: 2.7681723
• Molar Refractivity: 128.3972 cm^3
• Polarizability: 44.04937 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -4.76
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6