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

• ChemBase编号: 347930
• 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)NCCCNc1cnccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C18H19N5O2/c24-15-6-4-13(5-7-15)16-11-17(23-22-16)18(25)21-10-2-9-20-14-3-1-8-19-12-14/h1,3-8,11-12,20,24H,2,9-10H2,(H,21,25)(H,22,23)
• InChIKey: WBMNKJBJHRGMAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.150204
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.80872715
• LogD (pH = 7.4): 1.104091
• Log P: 1.118044
• 摩尔折射率: 97.3344 cm^3
• 极化性: 36.88497 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: -0.7
• LOG S: -1.79
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 7