2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 687285
• 分子式: C19H23ClFN5O2
• 平均质量: 407.8696232
• 单一同位素质量: 407.1524309
• SMILES: n1n(c(cc1CNC(=O)CC1N(Cc2c(Cl)cccc2F)CCNC1=O)C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1cc(n(n1)C)C
• InChI: InChI=1S/C19H23ClFN5O2/c1-12-8-13(24-25(12)2)10-23-18(27)9-17-19(28)22-6-7-26(17)11-14-15(20)4-3-5-16(14)21/h3-5,8,17H,6-7,9-11H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: ALEYSIXQEAPUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1,5-dimethylpyrazol-3-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.375174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0816805
• LogD (pH = 7.4): 1.1605183
• Log P: 1.1616331
• 摩尔折射率: 115.8481 cm^3
• 极化性: 39.830017 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: 2.06
• LOG S: -2.66
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6