1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 620903
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1c1ccc2c(c1)OCCO2)C)n1cccn1
• InChI: InChI=1S/C17H19N5O2/c1-3-14(21-8-4-7-18-21)17-19-12(2)20-22(17)13-5-6-15-16(11-13)24-10-9-23-15/h4-8,11,14H,3,9-10H2,1-2H3
• InChIKey: LHQUGTOUZIKPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-[1-(pyrazol-1-yl)propyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5235434
• LogD (pH = 7.4): 2.5236948
• Log P: 2.5236967
• 摩尔折射率: 101.0365 cm^3
• 极化性: 34.44175 Å^3
• 极化表面积: 66.99 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.84
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 4