3-cyclohexyl-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 615315
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(Cc2noc(c2)c2ccccc2)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-25(14-17-12-19(27-24-17)15-8-4-2-5-9-15)21(26)18-13-22-23-20(18)16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14H2,1H3,(H,22,23)
• InChIKey: NBRKFWMSPINRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.185987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5579002
• LogD (pH = 7.4): 3.5579395
• Log P: 3.5580115
• 摩尔折射率: 104.957 cm^3
• 极化性: 40.425274 Å^3
• 极化表面积: 75.02 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: 3.02
• LOG S: -4.44
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5