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

• ChemBase编号: 459733
• 分子式: C22H28ClN5
• 平均质量: 397.94422
• 单一同位素质量: 397.2033236
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(c2c(cn[nH]2)CCc2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1CN1CCC(CC1)c1[nH]ncc1CCc1ccccc1)Cl)C
• InChI: InChI=1S/C22H28ClN5/c1-16-20(22(23)27(2)26-16)15-28-12-10-18(11-13-28)21-19(14-24-25-21)9-8-17-6-4-3-5-7-17/h3-7,14,18H,8-13,15H2,1-2H3,(H,24,25)
• InChIKey: PYQDRWBSJFNANI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.433074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5920844
• LogD (pH = 7.4): 3.289412
• Log P: 3.7467115
• 摩尔折射率: 127.6672 cm^3
• 极化性: 43.850098 Å^3
• 极化表面积: 49.74 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: 3.87
• LOG S: -6.03
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6