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

• ChemBase编号: 714566
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCNc1ncccc1C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C18H19N5O2/c1-12-3-2-8-19-17(12)20-9-10-21-18(25)16-11-15(22-23-16)13-4-6-14(24)7-5-13/h2-8,11,24H,9-10H2,1H3,(H,19,20)(H,21,25)(H,22,23)
• InChIKey: BWFCQWDRWJMJOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.152468
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.91299677
• LogD (pH = 7.4): 1.9879171
• Log P: 2.1659632
• 摩尔折射率: 97.8237 cm^3
• 极化性: 36.80794 Å^3
• 极化表面积: 102.93 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: 4
• 质子供体: 4
• Log P: 0.87
• LOG S: -1.82
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6