[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl][(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]methylamine

• ChemBase编号: 594689
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(cnn1)CC)CN(Cc1c(cc2c(c1)CCC2)OC)C
• Canonical SMILES: COc1cc2CCCc2cc1CN(Cc1nncn1CC)C
• InChI: InChI=1S/C17H24N4O/c1-4-21-12-18-19-17(21)11-20(2)10-15-8-13-6-5-7-14(13)9-16(15)22-3/h8-9,12H,4-7,10-11H2,1-3H3
• InChIKey: LJZYGBPZKYELDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl][(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]methylamine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl][(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]methylamine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5778389
• LogD (pH = 7.4): 2.0527217
• Log P: 2.0638587
• 摩尔折射率: 90.701 cm^3
• 极化性: 33.661304 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.97
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6