1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 839747
• 分子式: C13H15F2N5O
• 平均质量: 295.2879064
• 单一同位素质量: 295.12446657
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C13H15F2N5O/c14-13(15)20-8-3-10(18-20)12(21)19-6-1-9(2-7-19)11-16-4-5-17-11/h3-5,8-9,13H,1-2,6-7H2,(H,16,17)
• InChIKey: BTCUXGGDOKSMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-(1H-imidazol-2-yl)piperidine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51774776
• LogD (pH = 7.4): 1.2407569
• Log P: 1.2860037
• 摩尔折射率: 82.6618 cm^3
• 极化性: 26.330261 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.46
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3