1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-pyrazol-3-yl)piperidine

• ChemBase编号: 834250
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(ncc(c1)CN1CCC(c2n[nH]cc2)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc(c1)CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C20H25N5/c1-15-3-4-19(11-16(15)2)25-14-17(12-22-25)13-24-9-6-18(7-10-24)20-5-8-21-23-20/h3-5,8,11-12,14,18H,6-7,9-10,13H2,1-2H3,(H,21,23)
• InChIKey: AHUPJHSCCADSEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.13967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.094042
• LogD (pH = 7.4): 2.8685365
• Log P: 3.7325602
• 摩尔折射率: 103.1199 cm^3
• 极化性: 39.11987 Å^3

Provided by Chembridge

• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.99