N-(2-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 852170
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H17N5O3/c24-16-6-2-1-5-13(16)14-10-15(23-22-14)18(26)21-9-8-20-17(25)12-4-3-7-19-11-12/h1-7,10-11,24H,8-9H2,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: XKIOXENFUUQEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[5-(2-hydroxyphenyl)-2H-pyrazol-3-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: N-[2-({[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 8.816157
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.65430456
• LogD (pH = 7.4): 0.6433707
• Log P: 0.6596225
• 摩尔折射率: 96.2503 cm^3
• 极化性: 36.754795 Å^3
• 极化表面积: 120.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.61
• LOG S: -1.97
• 极化表面积: 120.0 Å^2
• 可自由旋转的化学键: 6