N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 491639
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)CCc1scnc1C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H24N4OS/c1-12-16(23-11-18-12)8-9-17(22)21(2)10-15-13-6-4-3-5-7-14(13)19-20-15/h11H,3-10H2,1-2H3,(H,19,20)
• InChIKey: WGWQDOMDPNDKDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4213085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.389175
• LogD (pH = 7.4): 2.3896146
• Log P: 2.3896203
• 摩尔折射率: 93.2127 cm^3
• 极化性: 35.01589 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: 2.28
• LOG S: -3.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5