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

• ChemBase编号: 748125
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1sccc1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1cccs1)CC2)C)NCc1ccncc1
• InChI: InChI=1S/C21H25N5OS/c1-26-19-5-4-16(23-11-8-17-3-2-12-28-17)13-18(19)20(25-26)21(27)24-14-15-6-9-22-10-7-15/h2-3,6-7,9-10,12,16,23H,4-5,8,11,13-14H2,1H3,(H,24,27)
• InChIKey: GMJCVZGYUOEIMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8637186
• LogD (pH = 7.4): 0.12729403
• Log P: 2.4494169
• 摩尔折射率: 123.0034 cm^3
• 极化性: 42.13455 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: 2.07
• LOG S: -5.02
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7