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

• ChemBase编号: 327654
• 分子式: C24H23N5OS
• 平均质量: 429.53732
• 单一同位素质量: 429.16233138
• SMILES: n1(c(nnc1CNC(=O)c1ccc(c2ccc(cc2)C)cc1)SCc1ncccc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)C(=O)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C24H23N5OS/c1-17-6-8-18(9-7-17)19-10-12-20(13-11-19)23(30)26-15-22-27-28-24(29(22)2)31-16-21-5-3-4-14-25-21/h3-14H,15-16H2,1-2H3,(H,26,30)
• InChIKey: JIJANMKBHNBJND-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)-4-(4-methylphenyl)benzamide
• IUPAC传统名: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-4-(4-methylphenyl)benzamide
• 别名: 4'-methyl-N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.746031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7161937
• LogD (pH = 7.4): 3.7397
• Log P: 3.7400086
• 摩尔折射率: 126.5311 cm^3
• 极化性: 48.62125 Å^3
• 极化表面积: 72.7 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: 2.46
• LOG S: -7.83
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7