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

• ChemBase编号: 468212
• 分子式: C21H26ClN5
• 平均质量: 383.91764
• 单一同位素质量: 383.18767354
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H26ClN5/c1-14-5-4-6-17(11-14)18-12-23-24-20(18)16-7-9-27(10-8-16)13-19-15(2)25-26(3)21(19)22/h4-6,11-12,16H,7-10,13H2,1-3H3,(H,23,24)
• InChIKey: BWUPFABTRVSPKR-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-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.456896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.015364
• LogD (pH = 7.4): 2.762863
• Log P: 3.3709955
• 摩尔折射率: 123.5064 cm^3
• 极化性: 43.447052 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -6.09
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4