N-{1-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 665410
• 分子式: C26H31FN4O2S
• 平均质量: 482.6133432
• 单一同位素质量: 482.21517547
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(C(N(C(=O)c2cscc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F)C
• InChI: InChI=1S/C26H31FN4O2S/c1-4-31-24(15-18(2)28-31)26(33)30-12-9-19(10-13-30)23(16-20-7-5-6-8-22(20)27)29(3)25(32)21-11-14-34-17-21/h5-8,11,14-15,17,19,23H,4,9-10,12-13,16H2,1-3H3
• InChIKey: MVNKPYSANXGOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-{1-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide
• 别名: N-[1-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-(2-fluorophenyl)ethyl]-N-methyl-3-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -6.15
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.15

JChem

• 摩尔折射率: 144.6216 cm^3
• 极化性: 49.72375 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6716857
• LogD (pH = 7.4): 3.671797
• Log P: 3.6717985