N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 491538
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H27FN4O/c1-14-15(2)23-25(16(14)3)13-20(26)22-12-19(24-10-4-5-11-24)17-6-8-18(21)9-7-17/h6-9,19H,4-5,10-13H2,1-3H3,(H,22,26)
• InChIKey: DGWOVWOYIXUZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.742784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25443715
• LogD (pH = 7.4): 1.9769561
• Log P: 2.4915597
• 摩尔折射率: 112.6066 cm^3
• 极化性: 38.411488 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: 2.58
• LOG S: -4.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6