N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 476779
• 分子式: C21H28FN5O2
• 平均质量: 401.4777232
• 单一同位素质量: 401.22270338
• SMILES: n1(nc(c(c1C)CNC(=O)CC1N(C(C)C)CCNC1=O)C)c1ccc(cc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C21H28FN5O2/c1-13(2)26-10-9-23-21(29)19(26)11-20(28)24-12-18-14(3)25-27(15(18)4)17-7-5-16(22)6-8-17/h5-8,13,19H,9-12H2,1-4H3,(H,23,29)(H,24,28)
• InChIKey: CHYNSLXNUAAXEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.0602665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25298247
• LogD (pH = 7.4): 1.150974
• Log P: 1.3143551
• 摩尔折射率: 110.1701 cm^3
• 极化性: 42.22754 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.07
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5