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

• ChemBase编号: 645446
• 分子式: C26H35N5O
• 平均质量: 433.589
• 单一同位素质量: 433.28416077
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1C2CC3CC1CC(C2)C3)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1C3CC4CC1CC(C3)C4)CC2)C)NCc1ccncc1
• InChI: InChI=1S/C26H35N5O/c1-31-24-3-2-21(28-15-23-19-9-17-8-18(11-19)12-20(23)10-17)13-22(24)25(30-31)26(32)29-14-16-4-6-27-7-5-16/h4-7,17-21,23,28H,2-3,8-15H2,1H3,(H,29,32)
• InChIKey: FFYNMQKVJNPKBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47761923
• LogD (pH = 7.4): 0.20950913
• Log P: 2.858309
• 摩尔折射率: 136.9705 cm^3
• 极化性: 48.350338 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.3
• LOG S: -5.95
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6