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

• ChemBase编号: 652082
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(nnn(c1)CCN1CCN(Cc2oc(cc2)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C18H28N6O2/c1-14(2)19-18(25)17-13-24(21-20-17)11-10-22-6-8-23(9-7-22)12-16-5-4-15(3)26-16/h4-5,13-14H,6-12H2,1-3H3,(H,19,25)
• InChIKey: PVASGUDZIOGEGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(2-{4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(2-{4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.848051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0790634
• LogD (pH = 7.4): 0.6268327
• Log P: 1.1038249
• 摩尔折射率: 112.3113 cm^3
• 极化性: 38.010433 Å^3
• 极化表面积: 79.43 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: 1
• Log P: 2.74
• LOG S: -2.35
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 6