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

• ChemBase编号: 348428
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(c2cc(no2)C(=O)NC2(c3ccc(cc3)Cl)CCC2)c(n(nc1)C)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)NC(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C19H19ClN4O2/c1-12-15(11-21-24(12)2)17-10-16(23-26-17)18(25)22-19(8-3-9-19)13-4-6-14(20)7-5-13/h4-7,10-11H,3,8-9H2,1-2H3,(H,22,25)
• InChIKey: XHCPPGOHPAULPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclobutyl]-5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclobutyl]-5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclobutyl]-5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.907802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1549377
• LogD (pH = 7.4): 3.155023
• Log P: 3.1550255
• 摩尔折射率: 111.2891 cm^3
• 极化性: 38.55346 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.94
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4