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

• ChemBase编号: 439616
• 分子式: C22H22ClFN4OS
• 平均质量: 444.9526832
• 单一同位素质量: 444.11868824
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)Cl)CCC1)SCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1C)CNC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClFN4OS/c1-28-19(26-27-21(28)30-14-15-3-9-18(24)10-4-15)13-25-20(29)22(11-2-12-22)16-5-7-17(23)8-6-16/h3-10H,2,11-14H2,1H3,(H,25,29)
• InChIKey: BZDWKRCAPOAHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.285253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7298446
• LogD (pH = 7.4): 4.7298684
• Log P: 4.7298737
• 摩尔折射率: 119.8813 cm^3
• 极化性: 45.19879 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -7.4
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7