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

• ChemBase编号: 418820
• 分子式: C19H14ClN5O
• 平均质量: 363.80036
• 单一同位素质量: 363.08868777
• SMILES: n1(c(nc(n1)c1ccccc1)c1cc(c(=O)[nH]c1)Cl)c1ncccc1C
• Canonical SMILES: Clc1cc(c[nH]c1=O)c1nc(nn1c1ncccc1C)c1ccccc1
• InChI: InChI=1S/C19H14ClN5O/c1-12-6-5-9-21-17(12)25-18(14-10-15(20)19(26)22-11-14)23-16(24-25)13-7-3-2-4-8-13/h2-11H,1H3,(H,22,26)
• InChIKey: NVMAHFDIMUFGEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.794685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5472145
• LogD (pH = 7.4): 4.5457225
• Log P: 4.5473194
• 摩尔折射率: 112.8355 cm^3
• 极化性: 38.110863 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: 3.24
• LOG S: -4.62
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3