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

• ChemBase编号: 649949
• 分子式: C26H33N5OS
• 平均质量: 463.63812
• 单一同位素质量: 463.2405817
• SMILES: n1(c(nnc1CNC(=O)C(c1ccccc1)C1CCCC1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C(c2ccccc2)C2CCCC2)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C26H33N5OS/c1-19(2)17-31-23(29-30-26(31)33-18-20-12-14-27-15-13-20)16-28-25(32)24(22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,12-15,19,22,24H,6-7,10-11,16-18H2,1-2H3,(H,28,32)
• InChIKey: HLMHMASXJHNZFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.198689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.517992
• LogD (pH = 7.4): 4.62824
• Log P: 4.6299
• 摩尔折射率: 135.697 cm^3
• 极化性: 51.96015 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: 2.83
• LOG S: -7.01
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9