N-cyclopropyl-3-(2-methylpropyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 648605
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(no1)CC(C)C)C1CC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-11(2)8-14-9-17(24-20-14)18(23)22(15-6-7-15)10-16-12(3)19-21(5)13(16)4/h9,11,15H,6-8,10H2,1-5H3
• InChIKey: SBJRMIAGBFUCQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(2-methylpropyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-3-(2-methylpropyl)-N-[(trimethylpyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-cyclopropyl-3-isobutyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.066036
• LogD (pH = 7.4): 2.0680816
• Log P: 2.0681078
• 摩尔折射率: 105.0857 cm^3
• 极化性: 34.786163 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.25
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6