N-(3,4-difluorophenyl)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase编号: 500597
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F)C(C)C
• InChI: InChI=1S/C20H26F2N4O/c1-4-26-19(11-18(24-26)13(2)3)20(27)25-9-5-6-15(12-25)23-14-7-8-16(21)17(22)10-14/h7-8,10-11,13,15,23H,4-6,9,12H2,1-3H3
• InChIKey: NHFXNQUUVLJWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.36355
• LogD (pH = 7.4): 3.3761046
• Log P: 3.3762672
• 摩尔折射率: 114.179 cm^3
• 极化性: 37.61945 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3