1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 685374
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C23H30N6O/c1-17(2)14-19-15-20(27-26-19)16-28-12-4-3-6-22(28)23(30)25-18-7-9-21(10-8-18)29-13-5-11-24-29/h5,7-11,13,15,17,22H,3-4,6,12,14,16H2,1-2H3,(H,25,30)(H,26,27)
• InChIKey: MVWDADHGUKGYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.061678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1607454
• LogD (pH = 7.4): 3.7956278
• Log P: 3.8143961
• 摩尔折射率: 121.2001 cm^3
• 极化性: 45.979275 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 4.38
• LOG S: -5.58
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6