N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 713136
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(n(nc1C)CCCNC(=O)C1CN(C(=O)C1)Cc1ccncc1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H24N6O2/c1-13-21-14(2)24(22-13)9-3-6-20-18(26)16-10-17(25)23(12-16)11-15-4-7-19-8-5-15/h4-5,7-8,16H,3,6,9-12H2,1-2H3,(H,20,26)
• InChIKey: DPDUWUSZMUIBJG-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]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1676035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8058658
• LogD (pH = 7.4): -0.69605756
• Log P: -0.6944143
• 摩尔折射率: 108.5121 cm^3
• 极化性: 36.77234 Å^3
• 极化表面积: 93.01 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: -1.66
• LOG S: -0.39
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7