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

• ChemBase编号: 841084
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cscc1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cscc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H25N5OS/c1-2-26-19-4-3-17(23-13-16-7-10-28-14-16)11-18(19)20(25-26)21(27)24-12-15-5-8-22-9-6-15/h5-10,14,17,23H,2-4,11-13H2,1H3,(H,24,27)
• InChIKey: CDJLLIYKUMAVOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82296115
• LogD (pH = 7.4): 0.6410877
• Log P: 2.3851242
• 摩尔折射率: 123.1025 cm^3
• 极化性: 42.210335 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: 2.68
• LOG S: -4.95
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6