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

• ChemBase编号: 441152
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1CCC(c2n[nH]cc2)CC1
• Canonical SMILES: Cc1cc(CN2CCC(CC2)c2cc[nH]n2)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C20H25N5/c1-15-12-16(2)20(25-9-3-7-22-25)18(13-15)14-24-10-5-17(6-11-24)19-4-8-21-23-19/h3-4,7-9,12-13,17H,5-6,10-11,14H2,1-2H3,(H,21,23)
• InChIKey: MWBRCOYOTFPMMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.13967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45496267
• LogD (pH = 7.4): 1.9618806
• Log P: 3.7325602
• 摩尔折射率: 103.1199 cm^3
• 极化性: 39.12052 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.99
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4