N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 502400
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1c(n(nc1C)CCCNC(=O)C1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C14H23N5O2/c1-4-18-9-12(8-13(18)20)14(21)15-6-5-7-19-11(3)16-10(2)17-19/h12H,4-9H2,1-3H3,(H,15,21)
• InChIKey: VOHHENOQUIVUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.417501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8376574
• LogD (pH = 7.4): -0.8367161
• Log P: -0.8367041
• 摩尔折射率: 90.805 cm^3
• 极化性: 29.939167 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.5
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6