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

• ChemBase编号: 816749
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H23N5O2/c1-25(13-16-11-18(24-27-16)14-7-9-21-10-8-14)20(26)17-12-22-23-19(17)15-5-3-2-4-6-15/h7-12,15H,2-6,13H2,1H3,(H,22,23)
• InChIKey: VSBMNJKQMZOQTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.183447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6398132
• LogD (pH = 7.4): 2.6445844
• Log P: 2.6447175
• 摩尔折射率: 102.9503 cm^3
• 极化性: 39.528416 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.99
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5