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

• ChemBase编号: 521018
• 分子式: C17H17ClN4O2S
• 平均质量: 376.86048
• 单一同位素质量: 376.07607448
• SMILES: n1(c(nnc1CCNC(=O)c1occc1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(n1C)CCNC(=O)c1ccco1
• InChI: InChI=1S/C17H17ClN4O2S/c1-22-15(7-8-19-16(23)14-6-3-9-24-14)20-21-17(22)25-11-12-4-2-5-13(18)10-12/h2-6,9-10H,7-8,11H2,1H3,(H,19,23)
• InChIKey: VWZRAYQDWNOSIL-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]furan-2-carboxamide
• IUPAC传统名: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• 别名: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-furamide

理论计算性质

Provided by Chembridge

• LOG S: -6.39
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.35

JChem

• 摩尔折射率: 100.8295 cm^3
• 极化性: 37.431103 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.0242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.824368
• LogD (pH = 7.4): 2.8244216
• Log P: 2.8244226