N-(2,3-dihydro-1H-inden-2-yl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 461016
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H17N3O2/c23-16-7-5-12(6-8-16)17-11-18(22-21-17)19(24)20-15-9-13-3-1-2-4-14(13)10-15/h1-8,11,15,23H,9-10H2,(H,20,24)(H,21,22)
• InChIKey: BPPQYEDSJVIRPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.147947
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.113929
• LogD (pH = 7.4): 3.1064465
• Log P: 3.1140475
• 摩尔折射率: 92.6905 cm^3
• 极化性: 35.92031 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.88
• LOG S: -2.56
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3