1-(3-chlorophenyl)-5-methyl-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 622341
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: N1(C(=O)CN(C(=O)CCc2n(cnn2)C)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCc1nncn1C
• InChI: InChI=1S/C17H20ClN5O2/c1-12-9-23(14-5-3-4-13(18)8-14)17(25)10-22(12)16(24)7-6-15-20-19-11-21(15)2/h3-5,8,11-12H,6-7,9-10H2,1-2H3
• InChIKey: WCRVOJGURJYUMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.288027
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3316093
• LogD (pH = 7.4): 0.33178103
• Log P: 0.33178324
• 摩尔折射率: 95.8077 cm^3
• 极化性: 35.960693 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: 1.15
• LOG S: -2.82
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4