3-(2-hydroxyphenyl)-N-[3-(1H-indol-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 430601
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20-9-4-2-7-16(20)17-14-18(24-23-17)21(27)22-11-5-12-25-13-10-15-6-1-3-8-19(15)25/h1-4,6-10,13-14,26H,5,11-12H2,(H,22,27)(H,23,24)
• InChIKey: MMVYMMJQCKXVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[3-(1H-indol-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[3-(indol-1-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[3-(1H-indol-1-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.816633
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.18516
• LogD (pH = 7.4): 3.1692066
• Log P: 3.1853764
• 摩尔折射率: 105.2807 cm^3
• 极化性: 41.892067 Å^3
• 极化表面积: 82.94 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: 3
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.0
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6