4-{1-butyl-5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 820196
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nn1CCCC)c1ccc(C(=O)N)cc1)C(N1C(=O)CCC1)C
• Canonical SMILES: CCCCn1nc(nc1C(N1CCCC1=O)C)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H25N5O2/c1-3-4-12-24-19(13(2)23-11-5-6-16(23)25)21-18(22-24)15-9-7-14(8-10-15)17(20)26/h7-10,13H,3-6,11-12H2,1-2H3,(H2,20,26)
• InChIKey: KNZUYDCSJRKNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-butyl-5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{1-butyl-5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1,2,4-triazol-3-yl}benzamide
• 别名: 4-{1-butyl-5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.907587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1863854
• LogD (pH = 7.4): 2.1863902
• Log P: 2.1863904
• 摩尔折射率: 122.0287 cm^3
• 极化性: 38.17926 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.71
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7