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

• ChemBase编号: 324595
• 分子式: C20H22ClN5OS
• 平均质量: 415.93958
• 单一同位素质量: 415.12335903
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)NCc1ccncc1
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C20H22ClN5OS/c1-26-17-4-2-14(23-12-15-3-5-18(21)28-15)10-16(17)19(25-26)20(27)24-11-13-6-8-22-9-7-13/h3,5-9,14,23H,2,4,10-12H2,1H3,(H,24,27)
• InChIKey: QFEUYAZEZOANJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11783526
• LogD (pH = 7.4): 1.5775884
• Log P: 2.9307964
• 摩尔折射率: 122.1027 cm^3
• 极化性: 42.32625 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: 2.91
• LOG S: -5.54
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6