N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 766477
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n1(c2ncc(C(=O)NCC[C@H]3NCCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C14H18N6O/c21-14(16-7-5-12-2-1-6-15-12)11-3-4-13(17-8-11)20-9-18-19-10-20/h3-4,8-10,12,15H,1-2,5-7H2,(H,16,21)/t12-/m0/s1
• InChIKey: AAQKLHDQWWCONG-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.418571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.852925
• LogD (pH = 7.4): -3.758943
• Log P: -0.611819
• 摩尔折射率: 91.1553 cm^3
• 极化性: 29.67123 Å^3
• 极化表面积: 84.73 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: 2
• Log P: -0.49
• LOG S: -2.18
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5