3-(4-hydroxyphenyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 351100
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C19H21N5O2/c1-13-3-8-18(22-12-13)20-9-2-10-21-19(26)17-11-16(23-24-17)14-4-6-15(25)7-5-14/h3-8,11-12,25H,2,9-10H2,1H3,(H,20,22)(H,21,26)(H,23,24)
• InChIKey: GAAFBEZQQQDRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.15254
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.006531
• LogD (pH = 7.4): 2.0713449
• Log P: 2.2259228
• 摩尔折射率: 102.6891 cm^3
• 极化性: 38.649097 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.21
• LOG S: -2.22
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 7