N-cyclopropyl-4-({2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)pyridine-2-carboxamide

• ChemBase编号: 356219
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1c(n[nH]c1CCNc1cc(C(=O)NC2CC2)ncc1)c1ccncc1
• Canonical SMILES: O=C(c1nccc(c1)NCCc1[nH]nc(n1)c1ccncc1)NC1CC1
• InChI: InChI=1S/C18H19N7O/c26-18(22-13-1-2-13)15-11-14(5-9-21-15)20-10-6-16-23-17(25-24-16)12-3-7-19-8-4-12/h3-5,7-9,11,13H,1-2,6,10H2,(H,20,21)(H,22,26)(H,23,24,25)
• InChIKey: ODXUQSXTHFTGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-({2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-({2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}amino)pyridine-2-carboxamide
• 别名: N-cyclopropyl-4-({2-[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}amino)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.9972105
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.91853553
• LogD (pH = 7.4): 0.9989364
• Log P: 1.001151
• 摩尔折射率: 109.6639 cm^3
• 极化性: 36.712517 Å^3
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.68
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 7