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

• ChemBase编号: 429310
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C17H24N4OS/c1-10(2)16-18-12(9-23-16)8-21(4)17(22)15-13-7-11(3)5-6-14(13)19-20-15/h9-11H,5-8H2,1-4H3,(H,19,20)
• InChIKey: YZLFNKWRHGGUGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.251748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9392416
• LogD (pH = 7.4): 2.939869
• Log P: 2.9399374
• 摩尔折射率: 93.0426 cm^3
• 极化性: 34.814037 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4