N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 851249
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CC1NC(=O)c2c1cccc2)C
• Canonical SMILES: CN(C(=O)CC1NC(=O)c2c1cccc2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H24N4O2/c1-24(12-18-15-9-3-2-4-10-16(15)22-23-18)19(25)11-17-13-7-5-6-8-14(13)20(26)21-17/h5-8,17H,2-4,9-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: KCJDFXZOXPBFLW-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-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.2160425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9848956
• LogD (pH = 7.4): 1.9850062
• Log P: 1.9850076
• 摩尔折射率: 100.55 cm^3
• 极化性: 37.573296 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.88
• LOG S: -3.38
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4