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

• ChemBase编号: 512033
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H15N5O3/c25-18-6-2-1-5-14(18)16-9-17(23-22-16)19(26)21-11-13-8-15(24-27-13)12-4-3-7-20-10-12/h1-10,25H,11H2,(H,21,26)(H,22,23)
• InChIKey: YVAMTMVMVCNTGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813663
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8094481
• LogD (pH = 7.4): 1.8091959
• Log P: 1.8256806
• 摩尔折射率: 98.8825 cm^3
• 极化性: 39.00458 Å^3
• 极化表面积: 116.93 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: 6
• 质子供体: 3
• Log P: -0.44
• LOG S: -2.19
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 5