N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide

• ChemBase编号: 822159
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2n[nH]c3c2CCC3)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H19N5O3/c1-22(9-15-13-3-2-4-14(13)20-21-15)17(25)11-5-7-12(8-6-11)23-10-16(24)19-18(23)26/h5-8H,2-4,9-10H2,1H3,(H,20,21)(H,19,24,26)
• InChIKey: WXHUWQHPNDKPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzamide

理论计算性质

Provided by Chembridge

• Log P: -0.18
• LOG S: -2.93
• 质子受体: 4
• 质子供体: 2
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4

JChem

• 摩尔折射率: 95.2827 cm^3
• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61108613
• LogD (pH = 7.4): 0.6021173
• Log P: 0.61131465
• 极化性: 35.15095 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true