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

• ChemBase编号: 714977
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCc1n[nH]c(n1)C)c1ccccc1C
• InChI: InChI=1S/C18H25N5O/c1-13-6-4-5-7-16(13)22-10-11-23(14(2)12-22)18(24)9-8-17-19-15(3)20-21-17/h4-7,14H,8-12H2,1-3H3,(H,19,20,21)
• InChIKey: MAGCXZAZNRUZBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5566845
• LogD (pH = 7.4): 2.5580974
• Log P: 2.565977
• 摩尔折射率: 96.5021 cm^3
• 极化性: 35.728798 Å^3
• 极化表面积: 65.12 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: 1.49
• LOG S: -2.86
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4