4-(3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 540479
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(c2nnn(c2)CCn2nc(c(c2C)C)C)cn(nc1C)c1ccccc1
• Canonical SMILES: Cc1nn(cc1c1nnn(c1)CCn1nc(c(c1C)C)C)c1ccccc1
• InChI: InChI=1S/C20H23N7/c1-14-15(2)22-26(17(14)4)11-10-25-13-20(21-24-25)19-12-27(23-16(19)3)18-8-6-5-7-9-18/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: GLOZLTLPTLSDJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(3-methyl-1-phenylpyrazol-4-yl)-1-[2-(trimethylpyrazol-1-yl)ethyl]-1,2,3-triazole
• 别名: 4-(3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(3,4,5-trimethyl-1H-pyrazol-1-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): 3.3416853
• LogD (pH = 7.4): 3.3443935
• Log P: 3.3444283
• 摩尔折射率: 128.8106 cm^3
• 极化性: 41.288277 Å^3
• 极化表面积: 66.35 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: 3.57
• LOG S: -4.88
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5