4-(3,5-dimethyl-1-benzofuran-2-yl)-1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 639280
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(c3c(o2)ccc(c3)C)C)nnn(c1)C(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)n1nnc(c1)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H21N5O2/c1-12-5-6-18-14(9-12)13(2)19(26-18)15-10-24(22-21-15)17(11-25-4)16-7-8-20-23(16)3/h5-10,17H,11H2,1-4H3
• InChIKey: MNKIKJQIVQLRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(3,5-dimethyl-1-benzofuran-2-yl)-1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,2,3-triazole
• 别名: 4-(3,5-dimethyl-1-benzofuran-2-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2442806
• LogD (pH = 7.4): 3.2443974
• Log P: 3.2443988
• 摩尔折射率: 120.9908 cm^3
• 极化性: 39.430244 Å^3
• 极化表面积: 70.9 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.1
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5