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

• ChemBase编号: 476839
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1c(n(nc1C)CCCNC(=O)C1CN(C(=O)C1)CCN(C)C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCCn1nc(nc1C)C)C
• InChI: InChI=1S/C16H28N6O2/c1-12-18-13(2)22(19-12)7-5-6-17-16(24)14-10-15(23)21(11-14)9-8-20(3)4/h14H,5-11H2,1-4H3,(H,17,24)
• InChIKey: HEWINUYOOUKDIJ-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-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.542877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0691013
• LogD (pH = 7.4): -2.2854314
• Log P: -1.1856207
• 摩尔折射率: 104.0755 cm^3
• 极化性: 35.133034 Å^3
• 极化表面积: 83.36 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: -1.72
• LOG S: -1.49
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8