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

• ChemBase编号: 668586
• 分子式: C23H25ClN4OS
• 平均质量: 440.9888
• 单一同位素质量: 440.14376012
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)C1(CC1)c1ccc(cc1)Cl)C)C
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NC(c1nnc(n1C)SCc1ccccc1C)C
• InChI: InChI=1S/C23H25ClN4OS/c1-15-6-4-5-7-17(15)14-30-22-27-26-20(28(22)3)16(2)25-21(29)23(12-13-23)18-8-10-19(24)11-9-18/h4-11,16H,12-14H2,1-3H3,(H,25,29)
• InChIKey: YXWSXDGPJZSAQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.211028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2247634
• LogD (pH = 7.4): 5.2247825
• Log P: 5.2247887
• 摩尔折射率: 124.599 cm^3
• 极化性: 47.275894 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -7.86
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7