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

• ChemBase编号: 759296
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(C(=O)C1)Cc1ncccc1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H22N6O2/c1-12-20-13(2)23(21-12)8-7-19-17(25)14-9-16(24)22(10-14)11-15-5-3-4-6-18-15/h3-6,14H,7-11H2,1-2H3,(H,19,25)
• InChIKey: LHOFXWSUEAATHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.051741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6270818
• LogD (pH = 7.4): -0.60859984
• Log P: -0.6083593
• 摩尔折射率: 103.1245 cm^3
• 极化性: 34.940067 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -1.88
• LOG S: -0.1
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6