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

• ChemBase编号: 598038
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H20N4O2/c25-16-7-5-14(6-8-16)17-13-18(23-22-17)20(26)21-10-12-24-11-9-15-3-1-2-4-19(15)24/h1-8,13,25H,9-12H2,(H,21,26)(H,22,23)
• InChIKey: VKQLRXROYPEPCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.149554
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9434726
• LogD (pH = 7.4): 2.9432447
• Log P: 2.9509108
• 摩尔折射率: 102.1703 cm^3
• 极化性: 38.821434 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.51
• LOG S: -2.45
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5