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

• ChemBase编号: 701306
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(C(=O)CCc2n(cnn2)C)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCc1nncn1C)c1ccccc1C
• InChI: InChI=1S/C18H25N5O/c1-14-6-4-5-7-16(14)22-10-11-23(15(2)12-22)18(24)9-8-17-20-19-13-21(17)3/h4-7,13,15H,8-12H2,1-3H3
• InChIKey: BJVCFNHGHLKIIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3659089
• LogD (pH = 7.4): 1.3744633
• Log P: 1.3745733
• 摩尔折射率: 97.0839 cm^3
• 极化性: 35.736362 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.36
• LOG S: -2.75
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4