3-(4-hydroxyphenyl)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 624603
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H21N3O3/c1-27-16-9-10-17-14(11-16)3-2-4-18(17)22-21(26)20-12-19(23-24-20)13-5-7-15(25)8-6-13/h5-12,18,25H,2-4H2,1H3,(H,22,26)(H,23,24)
• InChIKey: WEDCQMVPAWRAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.145915
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.5567336
• LogD (pH = 7.4): 3.5492163
• Log P: 3.5568523
• 摩尔折射率: 103.6007 cm^3
• 极化性: 40.19308 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.21
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4