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

• ChemBase编号: 697399
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCC1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H29N5O/c1-2-26-19-8-7-17(24-16-5-3-4-6-16)13-18(19)20(25-26)21(27)23-14-15-9-11-22-12-10-15/h9-12,16-17,24H,2-8,13-14H2,1H3,(H,23,27)
• InChIKey: VJCZTMVGDWHSCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0942546
• LogD (pH = 7.4): -0.29093575
• Log P: 2.234911
• 摩尔折射率: 117.7973 cm^3
• 极化性: 40.599693 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: 2.02
• LOG S: -4.67
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5