4-(2-methoxy-5-methylphenyl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole

• ChemBase编号: 413861
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(nc(c(c1C)C)C)Cc1n(c2c(ccc(c2)C)OC)cnn1
• Canonical SMILES: COc1ccc(cc1n1cnnc1Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C17H21N5O/c1-11-6-7-16(23-5)15(8-11)21-10-18-19-17(21)9-22-14(4)12(2)13(3)20-22/h6-8,10H,9H2,1-5H3
• InChIKey: YXAMGXJTGMCYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-5-methylphenyl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(2-methoxy-5-methylphenyl)-3-[(trimethylpyrazol-1-yl)methyl]-1,2,4-triazole
• 别名: 4-(2-methoxy-5-methylphenyl)-3-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-4H-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): 2.1990736
• LogD (pH = 7.4): 2.20153
• Log P: 2.2015612
• 摩尔折射率: 113.3524 cm^3
• 极化性: 34.267803 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.4
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4