1-(2-methoxyphenyl)-5-[(E)-2-(1-methyl-1H-pyrazol-4-yl)ethenyl]-3-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 721690
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(nc(nc1/C=C/c1cn(nc1)C)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1/C=C/c1cnn(c1)C)C(C)C
• InChI: InChI=1S/C18H21N5O/c1-13(2)18-20-17(10-9-14-11-19-22(3)12-14)23(21-18)15-7-5-6-8-16(15)24-4/h5-13H,1-4H3/b10-9+
• InChIKey: XDOOYEKRQDUIER-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-5-[(E)-2-(1-methyl-1H-pyrazol-4-yl)ethenyl]-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-isopropyl-1-(2-methoxyphenyl)-5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,2,4-triazole
• 别名: 3-isopropyl-1-(2-methoxyphenyl)-5-[(E)-2-(1-methyl-1H-pyrazol-4-yl)vinyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.979086
• LogD (pH = 7.4): 3.9791863
• Log P: 3.9791877
• 摩尔折射率: 107.6431 cm^3
• 极化性: 36.243824 Å^3
• 极化表面积: 57.76 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: 3.37
• LOG S: -4.43
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5