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

• ChemBase编号: 694379
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C20H23N5OS/c1-15(2)19(26)22-12-18-23-24-20(27-14-17-8-10-21-11-9-17)25(18)13-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,22,26)
• InChIKey: GQXUQWZKJHEGNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.159817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7073605
• LogD (pH = 7.4): 2.8176067
• Log P: 2.8192668
• 摩尔折射率: 109.921 cm^3
• 极化性: 41.63809 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: 0.6
• LOG S: -3.82
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7