4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 734084
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c2nnn(c2)Cc2c(c3c(o2)cccc3)C)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1nnn(c1)Cc1oc2c(c1C)cccc2)C
• InChI: InChI=1S/C19H19N5O/c1-4-9-23-10-16(14(3)21-23)17-11-24(22-20-17)12-19-13(2)15-7-5-6-8-18(15)25-19/h4-8,10-11H,1,9,12H2,2-3H3
• InChIKey: QBUIMOCFZRVUHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1-[(3-methyl-1-benzofuran-2-yl)methyl]-1,2,3-triazole
• 别名: 4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6605563
• LogD (pH = 7.4): 3.6608016
• Log P: 3.6608047
• 摩尔折射率: 119.1126 cm^3
• 极化性: 38.598904 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.61
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5