2-(2-fluorophenyl)-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 553086
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(Cc1ccccc1F)NCC1CCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23FN4O/c1-22-11-15(10-21-22)13-23-7-6-14(12-23)9-20-18(24)8-16-4-2-3-5-17(16)19/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,20,24)
• InChIKey: UZOZXRABBOCGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(2-fluorophenyl)-N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-(2-fluorophenyl)-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.567303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3189833
• LogD (pH = 7.4): 0.4522517
• Log P: 1.4071577
• 摩尔折射率: 103.3862 cm^3
• 极化性: 34.888313 Å^3
• 极化表面积: 50.16 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: 0.4
• LOG S: -1.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6