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

• ChemBase编号: 860635
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(nnc(c1)c1cc2c(OCCO2)cc1)C(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)n1nnc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H19N5O3/c1-21-14(5-6-18-21)15(11-23-2)22-10-13(19-20-22)12-3-4-16-17(9-12)25-8-7-24-16/h3-6,9-10,15H,7-8,11H2,1-2H3
• InChIKey: OPMKXMPNLKNMIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6514447
• LogD (pH = 7.4): 1.6515626
• Log P: 1.6515641
• 摩尔折射率: 113.1472 cm^3
• 极化性: 35.825714 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.24
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 5