3-{2-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 459320
• 分子式: C17H16ClN5O3
• 平均质量: 373.79364
• 单一同位素质量: 373.09416708
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2nc([nH]c2CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1[nH]c2c(n1)CN(CC2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H16ClN5O3/c18-11-3-1-10(2-4-11)16-20-12-5-6-22(8-13(12)21-16)15(25)9-23-14(24)7-19-17(23)26/h1-4H,5-9H2,(H,19,26)(H,20,21)
• InChIKey: ORUYCJQEHZJHEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.548172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29605398
• LogD (pH = 7.4): -0.06470149
• Log P: -0.0606735
• 摩尔折射率: 103.8921 cm^3
• 极化性: 36.26171 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 0.36
• LOG S: -2.23
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3