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

• ChemBase编号: 349700
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C20H27N5O2S/c1-14(2)13-28-20-23-22-17(24(20)3)10-11-21-19(27)15-6-8-16(9-7-15)25-12-4-5-18(25)26/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,27)
• InChIKey: UUMBQVJXAPIEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.858057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0086832
• LogD (pH = 7.4): 2.00874
• Log P: 2.0087407
• 摩尔折射率: 113.6396 cm^3
• 极化性: 42.42039 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -6.33
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7