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

• ChemBase编号: 509776
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C16H22N6O3/c1-17-16(24)14-5-4-12(25-14)8-19-15(23)13-10-22(21-20-13)9-11-3-2-6-18-7-11/h4-5,10-11,18H,2-3,6-9H2,1H3,(H,17,24)(H,19,23)
• InChIKey: BWMLXOGGARYDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.502388
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8256228
• LogD (pH = 7.4): -3.3531778
• Log P: -0.7868262
• 摩尔折射率: 102.6532 cm^3
• 极化性: 33.961033 Å^3
• 极化表面积: 114.08 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: 6
• 质子供体: 3
• Log P: -1.19
• LOG S: -2.02
• 极化表面积: 114.08 Å^2
• 可自由旋转的化学键: 6