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

• ChemBase编号: 695769
• 分子式: C22H23ClN4OS
• 平均质量: 426.96222
• 单一同位素质量: 426.12811006
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCC1)NCc1nnc(n1c1ccccc1C)SCc1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4OS/c1-15-7-2-5-12-19(15)27-20(13-24-21(28)16-9-6-10-16)25-26-22(27)29-14-17-8-3-4-11-18(17)23/h2-5,7-8,11-12,16H,6,9-10,13-14H2,1H3,(H,24,28)
• InChIKey: MKIRSZCULYREEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.741194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0687194
• LogD (pH = 7.4): 5.0687313
• Log P: 5.068733
• 摩尔折射率: 130.207 cm^3
• 极化性: 46.194256 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -6.6
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7