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

• ChemBase编号: 344754
• 分子式: C24H28N6O2S
• 平均质量: 464.58312
• 单一同位素质量: 464.19944517
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)CCC2)ccc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccc(c2)N2CCCC2=O)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C24H28N6O2S/c1-17(2)15-30-21(27-28-24(30)33-16-18-8-10-25-11-9-18)14-26-23(32)19-5-3-6-20(13-19)29-12-4-7-22(29)31/h3,5-6,8-11,13,17H,4,7,12,14-16H2,1-2H3,(H,26,32)
• InChIKey: CBSKSEZJSOFKAU-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}-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.480348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1666205
• LogD (pH = 7.4): 2.276869
• Log P: 2.2785287
• 摩尔折射率: 131.3959 cm^3
• 极化性: 49.265533 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -6.71
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8