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

• ChemBase编号: 454881
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c([nH]nc1C)C)CN1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: Cc1[nH]nc(c1CN1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1)C
• InChI: InChI=1S/C21H27N5/c1-15-20(16(2)23-22-15)14-26-10-8-18(9-11-26)21-13-19(24-25-21)12-17-6-4-3-5-7-17/h3-7,13,18H,8-12,14H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: JVQJWBXKGYXDGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.654866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.055555627
• LogD (pH = 7.4): 1.6656272
• Log P: 2.9328887
• 摩尔折射率: 107.7702 cm^3
• 极化性: 40.191635 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.25
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5