N-[3-(pyrrolidin-1-yl)propyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 338229
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1(c2cc(C(=O)NCCCN3CCCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCCCN1CCCC1
• InChI: InChI=1S/C15H20N6O/c22-15(17-5-3-9-20-7-1-2-8-20)13-4-6-16-14(10-13)21-11-18-19-12-21/h4,6,10-12H,1-3,5,7-9H2,(H,17,22)
• InChIKey: CBKLVMYOZCVVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyrrolidin-1-yl)propyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[3-(pyrrolidin-1-yl)propyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-(3-pyrrolidin-1-ylpropyl)-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.554026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6125214
• LogD (pH = 7.4): -2.1806617
• Log P: -0.28853816
• 摩尔折射率: 96.7798 cm^3
• 极化性: 31.507069 Å^3
• 极化表面积: 75.94 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: -0.23
• LOG S: -2.5
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6