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

• ChemBase编号: 633847
• 分子式: C23H24ClFN4O3S
• 平均质量: 490.9780632
• 单一同位素质量: 490.12416755
• SMILES: n1(c(nnc1CCNC(=O)C1(CC1)c1ccc(cc1)Cl)SCC(O)CO)c1ccc(cc1)F
• Canonical SMILES: OCC(CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)C1(CC1)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C23H24ClFN4O3S/c24-16-3-1-15(2-4-16)23(10-11-23)21(32)26-12-9-20-27-28-22(33-14-19(31)13-30)29(20)18-7-5-17(25)6-8-18/h1-8,19,30-31H,9-14H2,(H,26,32)
• InChIKey: ZGVWPRDVPRZYLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.704871
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.979432
• LogD (pH = 7.4): 2.979458
• Log P: 2.9794588
• 摩尔折射率: 137.8728 cm^3
• 极化性: 49.070232 Å^3
• 极化表面积: 100.27 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: 3
• Log P: 1.27
• LOG S: -6.21
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 10