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

• ChemBase编号: 826772
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C21H21N3O2/c1-24(20-8-4-6-14-5-2-3-7-17(14)20)21(26)19-13-18(22-23-19)15-9-11-16(25)12-10-15/h2-3,5,7,9-13,20,25H,4,6,8H2,1H3,(H,22,23)
• InChIKey: BUJHXNJTYCNOIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.132871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9380786
• LogD (pH = 7.4): 3.930334
• Log P: 3.9381998
• 摩尔折射率: 102.0342 cm^3
• 极化性: 39.530262 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.26
• LOG S: -3.08
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3