2-[3-(cyclopropylmethyl)-5-[2-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 585052
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(nc(n1)CC1CC1)CCn1c(=O)cccc1C)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1nc(nc1CCn1c(C)cccc1=O)CC1CC1
• InChI: InChI=1S/C21H22N4O3/c1-14-5-4-8-20(26)24(14)12-11-19-22-18(13-15-9-10-15)23-25(19)17-7-3-2-6-16(17)21(27)28/h2-8,15H,9-13H2,1H3,(H,27,28)
• InChIKey: ASZRNDVDMYKHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-5-[2-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-5-[2-(2-methyl-6-oxopyridin-1-yl)ethyl]-1,2,4-triazol-1-yl]benzoic acid
• 别名: 2-{3-(cyclopropylmethyl)-5-[2-(6-methyl-2-oxopyridin-1(2H)-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3625405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8938833
• LogD (pH = 7.4): -0.43562534
• Log P: 3.0237308
• 摩尔折射率: 108.7908 cm^3
• 极化性: 40.14649 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.44
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 7