3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

• ChemBase编号: 402554
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(onc1CC(C)C)C(NC(=O)CCc1n[nH]c(c1C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)CCc1n[nH]c(c1C)C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-9(2)8-14-18-16(23-21-14)12(5)17-15(22)7-6-13-10(3)11(4)19-20-13/h9,12H,6-8H2,1-5H3,(H,17,22)(H,19,20)
• InChIKey: HATNGYKMWGJVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.439818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5023699
• LogD (pH = 7.4): 2.5026023
• Log P: 2.502609
• 摩尔折射率: 89.5905 cm^3
• 极化性: 33.10665 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.84
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7