N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-4,4-difluoropiperidine-1-carboxamide

• ChemBase编号: 756737
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N1CCC(CC1)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C17H20F2N4O/c1-12-14(13-6-4-3-5-7-13)21-22(2)15(12)20-16(24)23-10-8-17(18,19)9-11-23/h3-7H,8-11H2,1-2H3,(H,20,24)
• InChIKey: UYEQDZRQSLWSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-4,4-difluoropiperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-5-phenylpyrazol-3-yl)-4,4-difluoropiperidine-1-carboxamide
• 别名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-4,4-difluoropiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.76663
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4580736
• LogD (pH = 7.4): 3.458134
• Log P: 3.458135
• 摩尔折射率: 98.9558 cm^3
• 极化性: 33.677994 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2