3-(1-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-imidazol-2-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 697538
• 分子式: C21H17N7O
• 平均质量: 383.40598
• 单一同位素质量: 383.1494582
• SMILES: c1(c2n(ccn2)CCc2nc(n[nH]2)c2ccncc2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1c1nccn1CCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C21H17N7O/c29-21-16(13-15-3-1-2-4-17(15)24-21)20-23-10-12-28(20)11-7-18-25-19(27-26-18)14-5-8-22-9-6-14/h1-6,8-10,12-13H,7,11H2,(H,24,29)(H,25,26,27)
• InChIKey: CNDPQMQYHXXUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-imidazol-2-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(1-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}imidazol-2-yl)-1H-quinolin-2-one
• 别名: 3-{1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]-1H-imidazol-2-yl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.021222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8934832
• LogD (pH = 7.4): 2.8970714
• Log P: 2.8981383
• 摩尔折射率: 121.8147 cm^3
• 极化性: 41.05165 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.64
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 5