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

• ChemBase编号: 736219
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2ccncc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C17H20N6O2/c24-16(19-13-1-2-13)15-11-23(21-20-15)14-5-9-22(10-6-14)17(25)12-3-7-18-8-4-12/h3-4,7-8,11,13-14H,1-2,5-6,9-10H2,(H,19,24)
• InChIKey: ZATXGRSFHMBIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(1-isonicotinoylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1667074
• LogD (pH = 7.4): -0.16388665
• Log P: -0.16383627
• 摩尔折射率: 102.3686 cm^3
• 极化性: 33.977802 Å^3
• 极化表面积: 93.01 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: 1
• Log P: -1.93
• LOG S: -1.34
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4