3-(2-methoxyphenyl)-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)propanamide

• ChemBase编号: 635529
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCc1ncccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C20H23N5O2S/c1-25-18(23-24-20(25)28-14-16-8-5-6-12-21-16)13-22-19(26)11-10-15-7-3-4-9-17(15)27-2/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: CCJODYFBSQPCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)propanamide
• IUPAC传统名: 3-(2-methoxyphenyl)-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)propanamide
• 别名: 3-(2-methoxyphenyl)-N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.030349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8226098
• LogD (pH = 7.4): 1.8461151
• Log P: 1.8464247
• 摩尔折射率: 111.4693 cm^3
• 极化性: 42.321728 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -5.42
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8