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

• ChemBase编号: 594569
• 分子式: C24H28ClN5O2S
• 平均质量: 486.02942
• 单一同位素质量: 485.16522384
• SMILES: n1(c(nnc1CNC(=O)C1(CC1)c1ccc(cc1)Cl)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C2(CC2)c2ccc(cc2)Cl)nnc1SCCN(C)C
• InChI: InChI=1S/C24H28ClN5O2S/c1-29(2)13-14-33-23-28-27-21(30(23)19-5-4-6-20(15-19)32-3)16-26-22(31)24(11-12-24)17-7-9-18(25)10-8-17/h4-10,15H,11-14,16H2,1-3H3,(H,26,31)
• InChIKey: IAGYQAGSAJKGOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.529212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9851091
• LogD (pH = 7.4): 2.7495706
• Log P: 3.7811544
• 摩尔折射率: 145.1845 cm^3
• 极化性: 52.156876 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.08
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8