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

• ChemBase编号: 709272
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ncccc2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H17N5O2/c1-25(13-15-11-18(24-27-15)17-9-5-6-10-21-17)20(26)16-12-22-23-19(16)14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,22,23)
• InChIKey: WEJWDRBGVXCFJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.794097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8187337
• LogD (pH = 7.4): 2.8185968
• Log P: 2.8187711
• 摩尔折射率: 101.5488 cm^3
• 极化性: 40.255383 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: 2.59
• LOG S: -4.04
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5