3-(2-hydroxyphenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 391610
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N[C@@H]1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c24-19-11-4-3-9-15(19)17-12-18(23-22-17)20(25)21-16-10-5-7-13-6-1-2-8-14(13)16/h1-4,6,8-9,11-12,16,24H,5,7,10H2,(H,21,25)(H,22,23)/t16-/m0/s1
• InChIKey: SCYSKMIDXHDMKY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[(1S)-1,2,3,4-tetrahydro-1-naphthalenyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.813001
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.7143059
• LogD (pH = 7.4): 3.6982212
• Log P: 3.7145238
• 摩尔折射率: 97.1375 cm^3
• 极化性: 37.693287 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: 2.09
• LOG S: -2.84
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3