3-butyl-1-methyl-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperazin-2-one

• ChemBase编号: 736734
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C18H23N5O2/c1-3-4-5-16-18(25)21(2)10-11-23(16)17(24)14-6-8-15(9-7-14)22-12-19-20-13-22/h6-9,12-13,16H,3-5,10-11H2,1-2H3
• InChIKey: HHBQSGKWPWUKRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.088985
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.001107
• LogD (pH = 7.4): 1.0012412
• Log P: 1.0012429
• 摩尔折射率: 107.0455 cm^3
• 极化性: 36.42679 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.17
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5