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

• ChemBase编号: 841143
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n1(c2cc(C(=O)NCCN3CCCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCCN1CCCC1
• InChI: InChI=1S/C14H18N6O/c21-14(16-5-8-19-6-1-2-7-19)12-3-4-15-13(9-12)20-10-17-18-11-20/h3-4,9-11H,1-2,5-8H2,(H,16,21)
• InChIKey: DGMQYRZOBZURDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.536983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0621758
• LogD (pH = 7.4): -1.2899059
• Log P: -0.3484979
• 摩尔折射率: 91.9144 cm^3
• 极化性: 29.67139 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -1.76
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5