N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide

• ChemBase编号: 555565
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1(c(nnc1CNC(=O)C1CC1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(SCCc2ccccc2)nnc1CNC(=O)C1CC1)C
• InChI: InChI=1S/C19H26N4OS/c1-14(2)13-23-17(12-20-18(24)16-8-9-16)21-22-19(23)25-11-10-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,24)
• InChIKey: DRXKUFGXIYITKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.348409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3816757
• LogD (pH = 7.4): 3.3817039
• Log P: 3.3817046
• 摩尔折射率: 104.1623 cm^3
• 极化性: 39.505863 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.97
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8