N-{1-[1-(2-methoxyphenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 493826
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: n1(c(nc(n1)c1ccncc1)C(NS(=O)(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C(NS(=O)(=O)C)C)c1ccncc1
• InChI: InChI=1S/C17H19N5O3S/c1-12(21-26(3,23)24)17-19-16(13-8-10-18-11-9-13)20-22(17)14-6-4-5-7-15(14)25-2/h4-12,21H,1-3H3
• InChIKey: JTQRZQWEGBIWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxyphenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{1-[2-(2-methoxyphenyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}methanesulfonamide
• 别名: N-{1-[1-(2-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.367682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5782424
• LogD (pH = 7.4): 1.5788872
• Log P: 1.5793282
• 摩尔折射率: 108.6503 cm^3
• 极化性: 39.26294 Å^3
• 极化表面积: 99.0 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.63
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 5