N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 446198
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCc1n[nH]c3c1CCC3)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H15N5O3/c22-14(17-7-13-9-2-1-3-10(9)20-21-13)8-4-5-11-12(6-8)19-16(24)15(23)18-11/h4-6H,1-3,7H2,(H,17,22)(H,18,23)(H,19,24)(H,20,21)
• InChIKey: MCGKIFIEKLSTFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: 2,3-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.031605
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.5877062
• LogD (pH = 7.4): 0.586867
• Log P: 0.58783096
• 摩尔折射率: 89.6008 cm^3
• 极化性: 31.483196 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.5
• LOG S: -2.0
• 极化表面积: 123.5 Å^2
• 可自由旋转的化学键: 3