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

• ChemBase编号: 426229
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(c2c(ccc(c2)C)OC)c(nnc1)CCc1c([nH]nc1C)C
• Canonical SMILES: COc1ccc(cc1n1cnnc1CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H21N5O/c1-11-5-7-16(23-4)15(9-11)22-10-18-21-17(22)8-6-14-12(2)19-20-13(14)3/h5,7,9-10H,6,8H2,1-4H3,(H,19,20)
• InChIKey: RCDYBHDWHIGHSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2-methoxy-5-methylphenyl)-1,2,4-triazole
• 别名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.281013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.164632
• LogD (pH = 7.4): 2.1687448
• Log P: 2.1687975
• 摩尔折射率: 102.9192 cm^3
• 极化性: 34.270393 Å^3
• 极化表面积: 68.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.18
• 极化表面积: 68.62 Å^2