N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 665478
• 分子式: C26H32ClFN4O2
• 平均质量: 487.0092832
• 单一同位素质量: 486.21978218
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(C(N(C(=O)c2c(occ2)C)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CC(N(C(=O)c1ccoc1C)C)C1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C26H32ClFN4O2/c1-17-22(25(27)31(4)29-17)16-32-12-9-19(10-13-32)24(15-20-7-5-6-8-23(20)28)30(3)26(33)21-11-14-34-18(21)2/h5-8,11,14,19,24H,9-10,12-13,15-16H2,1-4H3
• InChIKey: LZSFZXDDYCPIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-(1-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide
• 别名: N-[1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-(2-fluorophenyl)ethyl]-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8923657
• LogD (pH = 7.4): 3.5432446
• Log P: 3.9168139
• 摩尔折射率: 145.0296 cm^3
• 极化性: 50.27794 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.9
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7