3-[(2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 740660
• 分子式: C19H20F2N6O
• 平均质量: 386.3985064
• 单一同位素质量: 386.16666573
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H20F2N6O/c20-19(21)27-10-5-16(24-27)18(28)25-8-3-15(4-9-25)17-23-7-11-26(17)13-14-2-1-6-22-12-14/h1-2,5-7,10-12,15,19H,3-4,8-9,13H2
• InChIKey: LGDHXYIYTHDJPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1877165
• LogD (pH = 7.4): 1.9856474
• Log P: 2.0164804
• 摩尔折射率: 110.0142 cm^3
• 极化性: 36.68964 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.88
• LOG S: -1.28
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5