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

• ChemBase编号: 764345
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: n1(c(nnc1CNC(=O)CCc1ccc(cc1)C)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)CCc2ccc(cc2)C)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C23H29N5OS/c1-17(2)15-28-21(26-27-23(28)30-16-20-10-12-24-13-11-20)14-25-22(29)9-8-19-6-4-18(3)5-7-19/h4-7,10-13,17H,8-9,14-16H2,1-3H3,(H,25,29)
• InChIKey: JEFHMUJGTYNCCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.400959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7759964
• LogD (pH = 7.4): 3.8862448
• Log P: 3.8879046
• 摩尔折射率: 124.2153 cm^3
• 极化性: 47.08639 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -6.09
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9