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

• ChemBase编号: 674629
• 分子式: C28H37FN4O2
• 平均质量: 480.6173832
• 单一同位素质量: 480.29005466
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(N(C(=O)c2c(occ2)C)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F)C
• InChI: InChI=1S/C28H37FN4O2/c1-6-33-20(3)25(19(2)30-33)18-32-14-11-22(12-15-32)27(17-23-9-7-8-10-26(23)29)31(5)28(34)24-13-16-35-21(24)4/h7-10,13,16,22,27H,6,11-12,14-15,17-18H2,1-5H3
• InChIKey: YMGGJDRKGJDHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-ethyl-3,5-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-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide
• 别名: N-[1-{1-[(1-ethyl-3,5-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): 1.2874509
• LogD (pH = 7.4): 3.0408971
• Log P: 4.154128
• 摩尔折射率: 150.122 cm^3
• 极化性: 51.943325 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.14
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7