1-(4-chlorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 765390
• 分子式: C21H21ClN4O2S
• 平均质量: 428.93504
• 单一同位素质量: 428.10737461
• SMILES: n1(c(nnc1CNC(=O)C1(CC1)c1ccc(cc1)Cl)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN4O2S/c1-28-17-9-7-16(8-10-17)26-18(24-25-20(26)29-2)13-23-19(27)21(11-12-21)14-3-5-15(22)6-4-14/h3-10H,11-13H2,1-2H3,(H,23,27)
• InChIKey: FEOYZAYEFMOXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.325735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0221796
• LogD (pH = 7.4): 4.0221906
• Log P: 4.0221953
• 摩尔折射率: 126.9622 cm^3
• 极化性: 45.10528 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.66
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5