1-(piperidin-3-ylmethyl)-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 335758
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc(no1)C(C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1onc(n1)C(C)C
• InChI: InChI=1S/C15H23N7O2/c1-10(2)14-18-13(24-20-14)7-17-15(23)12-9-22(21-19-12)8-11-4-3-5-16-6-11/h9-11,16H,3-8H2,1-2H3,(H,17,23)
• InChIKey: IAHVRHWWTGEWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-3-ylmethyl)-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.334185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.631323
• LogD (pH = 7.4): -2.073504
• Log P: 0.47900048
• 摩尔折射率: 100.1786 cm^3
• 极化性: 32.960377 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.49
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6