1-(4-chlorophenyl)-5-methyl-4-(3-propyl-1H-pyrazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 634478
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-3-4-16-15(9-20-21-16)18(25)22-11-17(24)23(10-12(22)2)14-7-5-13(19)6-8-14/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,21)
• InChIKey: RBHNVVUBUWSJCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.394486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4771936
• LogD (pH = 7.4): 2.4772973
• Log P: 2.4773428
• 摩尔折射率: 97.169 cm^3
• 极化性: 36.59373 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.53
• LOG S: -3.99
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4