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

• ChemBase编号: 614193
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1(c(nnc1CNC(=O)CCc1ccc(cc1)C)SCc1ncccc1)C
• Canonical SMILES: O=C(CCc1ccc(cc1)C)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C20H23N5OS/c1-15-6-8-16(9-7-15)10-11-19(26)22-13-18-23-24-20(25(18)2)27-14-17-5-3-4-12-21-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: GFYRBYGGRJEGSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-(4-methylphenyl)propanamide
• 别名: 3-(4-methylphenyl)-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: 13.2202635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4937024
• LogD (pH = 7.4): 2.517208
• Log P: 2.5175173
• 摩尔折射率: 110.0473 cm^3
• 极化性: 41.562172 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -5.98
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8