N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide

• ChemBase编号: 579455
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C16H23N5O3/c1-21(14(22)8-7-12-15(23)18-16(24)17-12)9-13-10-5-3-2-4-6-11(10)19-20-13/h12H,2-9H2,1H3,(H,19,20)(H2,17,18,23,24)
• InChIKey: BTXKVLWWFIJLGH-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}-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.635425
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.17670465
• LogD (pH = 7.4): 0.17435725
• Log P: 0.17684813
• 摩尔折射率: 87.8385 cm^3
• 极化性: 33.176365 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 0.02
• LOG S: -2.96
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5