N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 524927
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1c(onc1CNC(=O)CCc1c(n(nc1C)C)C)c1occc1
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C16H19N5O3/c1-10-12(11(2)21(3)19-10)6-7-15(22)17-9-14-18-16(24-20-14)13-5-4-8-23-13/h4-5,8H,6-7,9H2,1-3H3,(H,17,22)
• InChIKey: BHOALBKRNHXDKC-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}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.695084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3042451
• LogD (pH = 7.4): 1.3067312
• Log P: 1.3067651
• 摩尔折射率: 109.562 cm^3
• 极化性: 32.92494 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: 0.62
• LOG S: -2.13
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 6