2-benzyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 468369
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCCC2)C)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H24N4OS/c1-25(13-18-16-10-6-3-7-11-17(16)23-24-18)21(26)19-14-27-20(22-19)12-15-8-4-2-5-9-15/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3,(H,23,24)
• InChIKey: BPRQIGWFXGDESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.044218
• LogD (pH = 7.4): 4.04433
• Log P: 4.0443316
• 摩尔折射率: 108.8213 cm^3
• 极化性: 40.711212 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: 3.15
• LOG S: -4.66
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5