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

• ChemBase编号: 481980
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(c2c(cn[nH]2)CCc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)c1[nH]ncc1CCc1ccccc1)C
• InChI: InChI=1S/C23H31N5/c1-3-28-17-22(18(2)26-28)16-27-13-11-20(12-14-27)23-21(15-24-25-23)10-9-19-7-5-4-6-8-19/h4-8,15,17,20H,3,9-14,16H2,1-2H3,(H,24,25)
• InChIKey: CSPNLIAJBAMFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-3-methyl-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): 1.0019716
• LogD (pH = 7.4): 2.7683911
• Log P: 3.7844641
• 摩尔折射率: 127.6099 cm^3
• 极化性: 43.80404 Å^3
• 极化表面积: 49.74 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: 3.47
• LOG S: -5.85
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6