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

• ChemBase编号: 722650
• 分子式: C25H21ClFN5OS
• 平均质量: 493.9835432
• 单一同位素质量: 493.11393722
• SMILES: n1(c(nnc1CNC(=O)C1(CC1)c1ccc(cc1)Cl)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)C2(CC2)c2ccc(cc2)Cl)nnc1SCc1ccncc1
• InChI: InChI=1S/C25H21ClFN5OS/c26-19-3-1-18(2-4-19)25(11-12-25)23(33)29-15-22-30-31-24(34-16-17-9-13-28-14-10-17)32(22)21-7-5-20(27)6-8-21/h1-10,13-14H,11-12,15-16H2,(H,29,33)
• InChIKey: ZSGIHYJWPOUTRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.797356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.613696
• LogD (pH = 7.4): 4.7239165
• Log P: 4.725591
• 摩尔折射率: 143.2203 cm^3
• 极化性: 50.944912 Å^3
• 极化表面积: 72.7 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: 2.58
• LOG S: -7.61
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8