N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 599030
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc(no1)CC(C)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1onc(c1)CC(C)C)C
• InChI: InChI=1S/C17H26N4O2/c1-6-21-13(5)15(12(4)19-21)7-8-18-17(22)16-10-14(20-23-16)9-11(2)3/h10-11H,6-9H2,1-5H3,(H,18,22)
• InChIKey: DQOUHATYWAJHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.456797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0219994
• LogD (pH = 7.4): 2.0242732
• Log P: 2.0243363
• 摩尔折射率: 102.4814 cm^3
• 极化性: 33.672256 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.07
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7