N-{[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 555897
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1cc(no1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(c1)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H19ClN4O2/c1-11(2)15-9-17(23(3)21-15)18(24)20-10-14-8-16(22-25-14)12-5-4-6-13(19)7-12/h4-9,11H,10H2,1-3H3,(H,20,24)
• InChIKey: PCZJDHMJJOTKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl}-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-{[3-(3-chlorophenyl)-5-isoxazolyl]methyl}-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4163792
• LogD (pH = 7.4): 3.4164546
• Log P: 3.4164557
• 摩尔折射率: 108.108 cm^3
• 极化性: 37.42319 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.58
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5