N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 445775
• 分子式: C27H31ClN6OS
• 平均质量: 523.09264
• 单一同位素质量: 522.19685832
• SMILES: n1(c(nnc1CNC(=O)Cc1c(n(nc1C)c1ccccc1)C)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)Cc2c(C)nn(c2C)c2ccccc2)nnc1SCc1ccccc1Cl)C
• InChI: InChI=1S/C27H31ClN6OS/c1-18(2)16-33-25(30-31-27(33)36-17-21-10-8-9-13-24(21)28)15-29-26(35)14-23-19(3)32-34(20(23)4)22-11-6-5-7-12-22/h5-13,18H,14-17H2,1-4H3,(H,29,35)
• InChIKey: VUXJBHLYZUMPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• 别名: N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.753872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1674523
• LogD (pH = 7.4): 5.1683683
• Log P: 5.1683817
• 摩尔折射率: 149.6377 cm^3
• 极化性: 56.84377 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.66
• LOG S: -8.6
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9