2-{4-[4-(cyclopropylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 841948
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(nnn(c1)C1CCN(c2cc(C(=O)N)ccn2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1nccc(c1)C(=O)N)NC1CC1
• InChI: InChI=1S/C17H21N7O2/c18-16(25)11-3-6-19-15(9-11)23-7-4-13(5-8-23)24-10-14(21-22-24)17(26)20-12-1-2-12/h3,6,9-10,12-13H,1-2,4-5,7-8H2,(H2,18,25)(H,20,26)
• InChIKey: CLNXNGOGVUNQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(cyclopropylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[4-(cyclopropylcarbamoyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: 2-(4-{4-[(cyclopropylamino)carbonyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 11.832009
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.024056463
• LogD (pH = 7.4): 0.09037912
• Log P: 0.09131299
• 摩尔折射率: 107.3173 cm^3
• 极化性: 35.062023 Å^3
• 极化表面积: 119.03 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: -1.17
• LOG S: -2.1
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5