N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 592440
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1nc[nH]n1)C1CCCc2c1cccc2
• InChI: InChI=1S/C20H20N4O/c1-24(18-12-6-8-14-7-2-3-9-15(14)18)20(25)17-11-5-4-10-16(17)19-21-13-22-23-19/h2-5,7,9-11,13,18H,6,8,12H2,1H3,(H,21,22,23)
• InChIKey: HJJYVRJILDJNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.822978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8705676
• LogD (pH = 7.4): 3.8550155
• Log P: 3.870809
• 摩尔折射率: 109.9968 cm^3
• 极化性: 37.362347 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3