1-(3-chlorophenyl)-4-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperazin-2-one

• ChemBase编号: 656103
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C18H22ClN5O2/c1-12(10-24-14(3)20-13(2)21-24)18(26)22-7-8-23(17(25)11-22)16-6-4-5-15(19)9-16/h4-6,9,12H,7-8,10-11H2,1-3H3
• InChIKey: LMJRTYMTOHPCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.299323
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5687795
• LogD (pH = 7.4): 1.5697086
• Log P: 1.5697205
• 摩尔折射率: 110.4883 cm^3
• 极化性: 37.708508 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.02
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4