1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclopentan-1-ol

• ChemBase编号: 767207
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)C2(O)CCCC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C1(O)CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-15-6-8-16(9-7-15)18-13-22-23-19(18)17-5-4-12-24(14-17)20(25)21(26)10-2-3-11-21/h6-9,13,17,26H,2-5,10-12,14H2,1H3,(H,22,23)
• InChIKey: WXGVRWSKMBMBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclopentan-1-ol
• IUPAC传统名: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}cyclopentan-1-ol
• 别名: 1-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)cyclopentanol

理论计算性质

JChem

• Acid pKa: 12.799462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8022225
• LogD (pH = 7.4): 2.8022864
• Log P: 2.8022888
• 摩尔折射率: 102.9206 cm^3
• 极化性: 40.480213 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: 2.98
• LOG S: -4.32
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3