5-chloro-3-[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 467518
• 分子式: C19H14ClN5O
• 平均质量: 363.80036
• 单一同位素质量: 363.08868777
• SMILES: c1(n(nc(n1)c1ccccc1)c1c(cncc1)C)c1c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)c1nc(nn1c1ccncc1C)c1ccccc1
• InChI: InChI=1S/C19H14ClN5O/c1-12-10-21-8-7-16(12)25-18(15-9-14(20)11-22-19(15)26)23-17(24-25)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,26)
• InChIKey: LVABMPZQIHBPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[2-(3-methylpyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 5-chloro-3-[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.793541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9326847
• LogD (pH = 7.4): 3.5223882
• Log P: 3.9209445
• 摩尔折射率: 112.522 cm^3
• 极化性: 38.76543 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 3.45
• LOG S: -4.8
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3