2-(4-fluorophenyl)-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 553357
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)Cc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCC1CCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H23FN4O/c1-13-8-17(22-21-13)12-23-7-6-15(11-23)10-20-18(24)9-14-2-4-16(19)5-3-14/h2-5,8,15H,6-7,9-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: QQQKOOMPDMJYJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-(4-fluorophenyl)-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.438798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0005822
• LogD (pH = 7.4): 0.74310607
• Log P: 1.3348528
• 摩尔折射率: 92.6392 cm^3
• 极化性: 34.889603 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.47
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6