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

• ChemBase编号: 481042
• 分子式: C28H31N5O
• 平均质量: 453.57864
• 单一同位素质量: 453.25286064
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C28H31N5O/c1-20-14-21(2)33(31-20)18-23-10-6-11-24(16-23)28(34)32-13-7-12-25(19-32)27-26(17-29-30-27)15-22-8-4-3-5-9-22/h3-6,8-11,14,16-17,25H,7,12-13,15,18-19H2,1-2H3,(H,29,30)
• InChIKey: XVYMZSZPDUUFQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.806199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.302386
• LogD (pH = 7.4): 4.305238
• Log P: 4.3052745
• 摩尔折射率: 148.2529 cm^3
• 极化性: 51.086708 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -7.55
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6