{[1-(2,3-dihydro-1H-inden-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amine

• ChemBase编号: 501417
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(nc(nc1CNC)C1COCC1)c1c2c(ccc1)CCC2
• Canonical SMILES: CNCc1nc(nn1c1cccc2c1CCC2)C1COCC1
• InChI: InChI=1S/C17H22N4O/c1-18-10-16-19-17(13-8-9-22-11-13)20-21(16)15-7-3-5-12-4-2-6-14(12)15/h3,5,7,13,18H,2,4,6,8-11H2,1H3
• InChIKey: HZVCALGSUBLRLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amine
• IUPAC传统名: {[2-(2,3-dihydro-1H-inden-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}(methyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-4-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34288576
• LogD (pH = 7.4): 2.0380156
• Log P: 2.506514
• 摩尔折射率: 87.6701 cm^3
• 极化性: 33.61844 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.26
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4