N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(2,4-difluorophenyl)ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 390279
• 分子式: C25H30F2N4O2
• 平均质量: 456.5281064
• 单一同位素质量: 456.23368266
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(C(N(C(=O)C2CC2)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C25H30F2N4O2/c1-30(24(32)16-5-6-16)22(13-17-7-8-18(26)14-20(17)27)15-9-11-31(12-10-15)25(33)23-19-3-2-4-21(19)28-29-23/h7-8,14-16,22H,2-6,9-13H2,1H3,(H,28,29)
• InChIKey: KJCKCWQTGOSLQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(2,4-difluorophenyl)ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(2,4-difluorophenyl)ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.948037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5854502
• LogD (pH = 7.4): 3.5854542
• Log P: 3.5854545
• 摩尔折射率: 122.568 cm^3
• 极化性: 45.46665 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -6.12
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6