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

• ChemBase编号: 462201
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C17H21N7O3/c25-17(19-11-13-10-16(27-21-13)15-2-1-9-26-15)14-12-24(22-20-14)8-7-23-5-3-18-4-6-23/h1-2,9-10,12,18H,3-8,11H2,(H,19,25)
• InChIKey: PHSAPFCPAXKSCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.447219
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3855495
• LogD (pH = 7.4): -2.062991
• Log P: -0.23892358
• 摩尔折射率: 108.633 cm^3
• 极化性: 37.696323 Å^3
• 极化表面积: 114.25 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: 2
• Log P: -0.67
• LOG S: -2.65
• 极化表面积: 114.25 Å^2
• 可自由旋转的化学键: 7