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

• ChemBase编号: 711653
• 分子式: C16H23N7O3
• 平均质量: 361.39892
• 单一同位素质量: 361.18623763
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H23N7O3/c1-17-16(25)14-3-2-12(26-14)10-19-15(24)13-11-23(21-20-13)9-8-22-6-4-18-5-7-22/h2-3,11,18H,4-10H2,1H3,(H,17,25)(H,19,24)
• InChIKey: KSQSJPCSDCUSGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.472875
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.404477
• LogD (pH = 7.4): -3.081926
• Log P: -1.2578499
• 摩尔折射率: 106.5521 cm^3
• 极化性: 35.490047 Å^3
• 极化表面积: 117.32 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: 7
• 质子供体: 3
• Log P: -1.85
• LOG S: -1.56
• 极化表面积: 117.32 Å^2
• 可自由旋转的化学键: 7