5-(cyclooctylamino)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 451268
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCCCC1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C24H35N5O/c1-2-29-22-11-10-20(27-19-8-6-4-3-5-7-9-19)16-21(22)23(28-29)24(30)26-17-18-12-14-25-15-13-18/h12-15,19-20,27H,2-11,16-17H2,1H3,(H,26,30)
• InChIKey: ITAZDTZQKHFZFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclooctylamino)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclooctylamino)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclooctylamino)-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23250191
• LogD (pH = 7.4): 0.91589886
• Log P: 3.568617
• 摩尔折射率: 131.6003 cm^3
• 极化性: 46.124424 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: 3.7
• LOG S: -5.59
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5