N-(6-cyanopyridin-3-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 694713
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cnc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C14H15N7O/c1-9-17-13(20-19-9)12-3-2-6-21(12)14(22)18-11-5-4-10(7-15)16-8-11/h4-5,8,12H,2-3,6H2,1H3,(H,18,22)(H,17,19,20)
• InChIKey: FGQOWLRRMLBVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-(6-cyanopyridin-3-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1286644
• LogD (pH = 7.4): 1.0828726
• Log P: 1.1293348
• 摩尔折射率: 81.2956 cm^3
• 极化性: 29.421995 Å^3
• 极化表面积: 110.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.55
• 极化表面积: 110.59 Å^2
• 可自由旋转的化学键: 2