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

• ChemBase编号: 786926
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(c2ccccc2)CCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCC1(CCCC1)c1ccccc1)C)NCc1ccncc1
• InChI: InChI=1S/C27H33N5O/c1-32-24-10-9-22(30-19-27(13-5-6-14-27)21-7-3-2-4-8-21)17-23(24)25(31-32)26(33)29-18-20-11-15-28-16-12-20/h2-4,7-8,11-12,15-16,22,30H,5-6,9-10,13-14,17-19H2,1H3,(H,29,33)
• InChIKey: UAEWUWYXWCRBPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[(1-phenylcyclopentyl)methyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-{[(1-phenylcyclopentyl)methyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-{[(1-phenylcyclopentyl)methyl]amino}-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3768286
• LogD (pH = 7.4): 1.1958869
• Log P: 3.7049205
• 摩尔折射率: 142.2726 cm^3
• 极化性: 50.119823 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.52
• LOG S: -6.44
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7