2-methyl-4-(2-methylphenyl)-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 352030
• 分子式: C26H27N5O
• 平均质量: 425.52548
• 单一同位素质量: 425.22156051
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC1CN(CCN1C(=O)c1nnn(c1)Cc1cccc2c1cccc2)c1ccccc1C
• InChI: InChI=1S/C26H27N5O/c1-19-8-3-6-13-25(19)29-14-15-31(20(2)16-29)26(32)24-18-30(28-27-24)17-22-11-7-10-21-9-4-5-12-23(21)22/h3-13,18,20H,14-17H2,1-2H3
• InChIKey: ONIDARDNIMOZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.077807
• LogD (pH = 7.4): 5.0861516
• Log P: 5.086259
• 摩尔折射率: 138.8896 cm^3
• 极化性: 48.9596 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -6.01
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4