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

• ChemBase编号: 496673
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C19H20N4OS/c24-19(18-16-5-1-2-6-17(16)21-22-18)23(12-15-7-9-25-13-15)11-14-4-3-8-20-10-14/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,21,22)
• InChIKey: BEBGEQXVWLVWHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.913244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1170819
• LogD (pH = 7.4): 3.1883268
• Log P: 3.1893363
• 摩尔折射率: 99.933 cm^3
• 极化性: 37.085526 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5