1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 556278
• 分子式: C29H33N5O
• 平均质量: 467.60522
• 单一同位素质量: 467.2685107
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CCC(c3c(cn[nH]3)CCc3ccccc3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCC(CC1)c1[nH]ncc1CCc1ccccc1
• InChI: InChI=1S/C29H33N5O/c1-21-18-22(2)34(32-21)20-24-9-11-26(12-10-24)29(35)33-16-14-25(15-17-33)28-27(19-30-31-28)13-8-23-6-4-3-5-7-23/h3-7,9-12,18-19,25H,8,13-17,20H2,1-2H3,(H,30,31)
• InChIKey: VTMWSICMKMXESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 15.210612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.705383
• LogD (pH = 7.4): 4.7082496
• Log P: 4.7082863
• 摩尔折射率: 152.9527 cm^3
• 极化性: 52.853706 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -8.69
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7