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

• ChemBase编号: 536822
• 分子式: C22H23ClN4OS
• 平均质量: 426.96222
• 单一同位素质量: 426.12811006
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)Cl)CCC1)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H23ClN4OS/c1-29-21-26-25-19(27(21)15-16-6-3-2-4-7-16)14-24-20(28)22(12-5-13-22)17-8-10-18(23)11-9-17/h2-4,6-11H,5,12-15H2,1H3,(H,24,28)
• InChIKey: SIJYZELUXXTGQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.499856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.690922
• LogD (pH = 7.4): 4.6909466
• Log P: 4.69095
• 摩尔折射率: 119.6157 cm^3
• 极化性: 45.51257 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: 2.61
• LOG S: -6.4
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6