2-(5-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-3-yl}-1-(2-methylphenyl)-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 338295
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nc(n1)CC(=O)N)C1CN(C(=O)C1)CCN(C)C)c1c(C)cccc1
• Canonical SMILES: CN(CCN1CC(CC1=O)c1nc(nn1c1ccccc1C)CC(=O)N)C
• InChI: InChI=1S/C19H26N6O2/c1-13-6-4-5-7-15(13)25-19(21-17(22-25)11-16(20)26)14-10-18(27)24(12-14)9-8-23(2)3/h4-7,14H,8-12H2,1-3H3,(H2,20,26)
• InChIKey: MUBPASRICCYNKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.800198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.027642
• LogD (pH = 7.4): -0.24490413
• Log P: 0.8548949
• 摩尔折射率: 104.4823 cm^3
• 极化性: 39.918262 Å^3
• 极化表面积: 97.35 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: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.21
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 7