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

• ChemBase编号: 649587
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C14H19N5O3/c20-12(8-19-13(21)7-16-14(19)22)15-6-11-9-4-2-1-3-5-10(9)17-18-11/h1-8H2,(H,15,20)(H,16,22)(H,17,18)
• InChIKey: WWFPGWUGGWEUCI-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}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.652498
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.56089544
• LogD (pH = 7.4): -0.56080747
• Log P: -0.56078213
• 摩尔折射率: 78.6388 cm^3
• 极化性: 29.524132 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: -0.18
• LOG S: -2.58
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4