N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 866071
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c26-17-8-6-15(7-9-17)18-14-19(24-23-18)21(27)22-11-3-12-25-13-10-16-4-1-2-5-20(16)25/h1-2,4-9,14,26H,3,10-13H2,(H,22,27)(H,23,24)
• InChIKey: WYQMPQDCWMHQQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.150118
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9530609
• LogD (pH = 7.4): 3.0025315
• Log P: 3.0108707
• 摩尔折射率: 107.0357 cm^3
• 极化性: 40.6651 Å^3
• 极化表面积: 81.25 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: 1.84
• LOG S: -2.83
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6