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

• ChemBase编号: 598241
• 分子式: C27H23ClN6OS
• 平均质量: 515.02912
• 单一同位素质量: 514.13425807
• SMILES: n1(c(nnc1CNC(=O)c1c(n2nccc2)cccc1)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C27H23ClN6OS/c28-23-13-6-4-11-21(23)19-36-27-32-31-25(33(27)18-20-9-2-1-3-10-20)17-29-26(35)22-12-5-7-14-24(22)34-16-8-15-30-34/h1-16H,17-19H2,(H,29,35)
• InChIKey: XFRULTGMINRBAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.938817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.337373
• LogD (pH = 7.4): 5.337454
• Log P: 5.337455
• 摩尔折射率: 146.7135 cm^3
• 极化性: 55.33707 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.42
• LOG S: -7.93
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9