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

• ChemBase编号: 658870
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)Cn1nc(c(c1C)C)C
• Canonical SMILES: Cc1nc(n(n1)c1ccc2c(c1)OCCO2)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-12(2)20-22(13(11)3)10-18-19-14(4)21-23(18)15-5-6-16-17(9-15)25-8-7-24-16/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: NBKMRQJQZQXIJL-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-[(trimethyl-1H-pyrazol-1-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-[(trimethylpyrazol-1-yl)methyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-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): 2.360673
• LogD (pH = 7.4): 2.3630214
• Log P: 2.3630514
• 摩尔折射率: 106.801 cm^3
• 极化性: 36.047153 Å^3
• 极化表面积: 66.99 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.21
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 3