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

• ChemBase编号: 567158
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(c([nH]nc1C)C)CN1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H27N5/c1-11(2)16-9-17(21-20-16)14-5-7-22(8-6-14)10-15-12(3)18-19-13(15)4/h9,11,14H,5-8,10H2,1-4H3,(H,18,19)(H,20,21)
• InChIKey: KEMUZLZAKWWTFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.739543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.64884293
• LogD (pH = 7.4): 1.0719765
• Log P: 2.342071
• 摩尔折射率: 92.2497 cm^3
• 极化性: 34.270325 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.35
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4