2-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 702856
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H18N6OS/c1-23-15(12-4-2-3-5-13(12)22-23)16(24)20-8-11-10-25-17(21-11)14-9-18-6-7-19-14/h6-7,9-10H,2-5,8H2,1H3,(H,20,24)
• InChIKey: BFVLHELKENSYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 2-methyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.819802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1615292
• LogD (pH = 7.4): 1.1616061
• Log P: 1.161607
• 摩尔折射率: 115.587 cm^3
• 极化性: 35.969498 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.26
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4