3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 634493
• 分子式: C26H31N7OS
• 平均质量: 489.63564
• 单一同位素质量: 489.23107965
• SMILES: n1(c(nnc1CNC(=O)c1cc(Cn2nc(cc2C)C)ccc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccc(c2)Cn2nc(cc2C)C)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C26H31N7OS/c1-18(2)15-32-24(29-30-26(32)35-17-21-8-10-27-11-9-21)14-28-25(34)23-7-5-6-22(13-23)16-33-20(4)12-19(3)31-33/h5-13,18H,14-17H2,1-4H3,(H,28,34)
• InChIKey: MWXPMZUMEASXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide

理论计算性质

Provided by Chembridge

• Log P: 1.7
• LOG S: -7.67
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 153.7789 cm^3
• 极化性: 53.107418 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.736002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3183377
• LogD (pH = 7.4): 3.4313195
• Log P: 3.433014