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

• ChemBase编号: 682958
• 分子式: C16H19ClN4OS
• 平均质量: 350.86626
• 单一同位素质量: 350.09680993
• SMILES: n1(c(nnc1CCNC(=O)C1CC1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(n1C)CCNC(=O)C1CC1
• InChI: InChI=1S/C16H19ClN4OS/c1-21-14(7-8-18-15(22)12-5-6-12)19-20-16(21)23-10-11-3-2-4-13(17)9-11/h2-4,9,12H,5-8,10H2,1H3,(H,18,22)
• InChIKey: AMVZFAJLJGCJHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.119897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.689743
• LogD (pH = 7.4): 2.689797
• Log P: 2.6897976
• 摩尔折射率: 95.1673 cm^3
• 极化性: 35.947372 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -5.57
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7