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

• ChemBase编号: 572203
• 分子式: C18H24ClN5OS
• 平均质量: 393.93406
• 单一同位素质量: 393.13900909
• SMILES: n1(c(nnc1CNC(=O)C1(CC1)c1ccc(cc1)Cl)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H24ClN5OS/c1-23(2)10-11-26-17-22-21-15(24(17)3)12-20-16(25)18(8-9-18)13-4-6-14(19)7-5-13/h4-7H,8-12H2,1-3H3,(H,20,25)
• InChIKey: AVRAZYLUNTZBFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.478386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5370031
• LogD (pH = 7.4): 1.2244605
• Log P: 2.280867
• 摩尔折射率: 108.6244 cm^3
• 极化性: 41.14607 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -4.45
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7