1-(3-chlorophenyl)-4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 444784
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl)C(C)C
• InChI: InChI=1S/C19H23ClN4O2/c1-4-24-17(11-16(21-24)13(2)3)19(26)22-8-9-23(18(25)12-22)15-7-5-6-14(20)10-15/h5-7,10-11,13H,4,8-9,12H2,1-3H3
• InChIKey: BIYFJLITQBQZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.287068
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5596027
• LogD (pH = 7.4): 2.5596697
• Log P: 2.5596707
• 摩尔折射率: 112.5658 cm^3
• 极化性: 38.354023 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4