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

• ChemBase编号: 753067
• 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)c1c(O)cccc1)C(=O)NCCCNc1cnccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C18H19N5O2/c24-17-7-2-1-6-14(17)15-11-16(23-22-15)18(25)21-10-4-9-20-13-5-3-8-19-12-13/h1-3,5-8,11-12,20,24H,4,9-10H2,(H,21,25)(H,22,23)
• InChIKey: VYXDBVOODKMYNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816846
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.8086291
• LogD (pH = 7.4): 1.0954843
• Log P: 1.118044
• 摩尔折射率: 97.3344 cm^3
• 极化性: 36.89239 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: -0.96
• LOG S: -1.57
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 7