N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 820721
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1noc(n1)c1ccco1)C)C
• InChI: InChI=1S/C16H19N5O3/c1-10(2)7-11-8-12(21(3)19-11)15(22)17-9-14-18-16(24-20-14)13-5-4-6-23-13/h4-6,8,10H,7,9H2,1-3H3,(H,17,22)
• InChIKey: RGGLZICJZQZDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9061936
• LogD (pH = 7.4): 1.9062793
• Log P: 1.9062805
• 摩尔折射率: 109.4139 cm^3
• 极化性: 32.801014 Å^3
• 极化表面积: 98.98 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: 1
• Log P: 1.15
• LOG S: -2.58
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 6