1-[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 754533
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cnc(cc2)N)CC1)C(=O)NC1CC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C17H21N7O2/c18-15-4-1-11(9-19-15)17(26)23-7-5-13(6-8-23)24-10-14(21-22-24)16(25)20-12-2-3-12/h1,4,9-10,12-13H,2-3,5-8H2,(H2,18,19)(H,20,25)
• InChIKey: ZUAVCNUNVVHOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(6-aminopyridin-3-yl)carbonyl]piperidin-4-yl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836137
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.58318526
• LogD (pH = 7.4): -0.40126187
• Log P: -0.3983047
• 摩尔折射率: 107.3825 cm^3
• 极化性: 35.138657 Å^3
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.89
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 4