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

• ChemBase编号: 626702
• 分子式: C27H29N5OS
• 平均质量: 471.61706
• 单一同位素质量: 471.20928157
• SMILES: n1(c(nnc1CNC(=O)C(c1ccccc1)c1ccccc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C(c2ccccc2)c2ccccc2)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C27H29N5OS/c1-20(2)18-32-24(30-31-27(32)34-19-21-13-15-28-16-14-21)17-29-26(33)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,20,25H,17-19H2,1-2H3,(H,29,33)
• InChIKey: RTVIEEVFUZXTLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.024502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4947968
• LogD (pH = 7.4): 4.6050444
• Log P: 4.6067047
• 摩尔折射率: 139.2426 cm^3
• 极化性: 53.079247 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -7.15
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9