N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 376645
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N7O2/c27-19(16-14-26(24-22-16)12-11-25-9-5-2-6-10-25)20-13-17-21-18(23-28-17)15-7-3-1-4-8-15/h1,3-4,7-8,14H,2,5-6,9-13H2,(H,20,27)
• InChIKey: NEEJJKHFUIHSSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.282486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.90097314
• LogD (pH = 7.4): 0.8671164
• Log P: 2.0771234
• 摩尔折射率: 127.0494 cm^3
• 极化性: 39.560284 Å^3
• 极化表面积: 101.97 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: 8
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.75
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 7