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

• ChemBase编号: 439933
• 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)c1ccc(n2cnnc2)cc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C20H20N4O/c1-23(19-8-4-6-15-5-2-3-7-18(15)19)20(25)16-9-11-17(12-10-16)24-13-21-22-14-24/h2-3,5,7,9-14,19H,4,6,8H2,1H3
• InChIKey: SPTCHHMRWAHCTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7870812
• LogD (pH = 7.4): 2.7872155
• Log P: 2.7872171
• 摩尔折射率: 109.8888 cm^3
• 极化性: 37.362114 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.34
• LOG S: -3.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3