5-{[2-(2-chlorophenyl)ethyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 479053
• 分子式: C23H26ClN5O
• 平均质量: 423.93844
• 单一同位素质量: 423.18258816
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1c(Cl)cccc1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1ccccc1Cl)CC2)C)NCc1ccncc1
• InChI: InChI=1S/C23H26ClN5O/c1-29-21-7-6-18(26-13-10-17-4-2-3-5-20(17)24)14-19(21)22(28-29)23(30)27-15-16-8-11-25-12-9-16/h2-5,8-9,11-12,18,26H,6-7,10,13-15H2,1H3,(H,27,30)
• InChIKey: HJSZDICYWJBPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-chlorophenyl)ethyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[2-(2-chlorophenyl)ethyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[2-(2-chlorophenyl)ethyl]amino}-1-methyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16800402
• LogD (pH = 7.4): 0.86323255
• Log P: 3.1405802
• 摩尔折射率: 130.8079 cm^3
• 极化性: 45.345642 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: 2.68
• LOG S: -5.67
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7