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

• ChemBase编号: 662087
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2cc(Cl)ccc2)cc(n[nH]1)C(C)C
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H21ClN4O2/c1-11(2)15-8-16(21-20-15)18(25)22-10-17(24)23(9-12(22)3)14-6-4-5-13(19)7-14/h4-8,11-12H,9-10H2,1-3H3,(H,20,21)
• InChIKey: MFUNPNKSCXDGJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.708706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4956367
• LogD (pH = 7.4): 2.4936843
• Log P: 2.4957616
• 摩尔折射率: 97.02 cm^3
• 极化性: 36.59869 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.21
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3