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

• ChemBase编号: 841466
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1c(nn(c1CCn1ncc(c1)C)Cc1c(C)cccc1)C1CC1
• Canonical SMILES: Cc1cnn(c1)CCc1nc(nn1Cc1ccccc1C)C1CC1
• InChI: InChI=1S/C19H23N5/c1-14-11-20-23(12-14)10-9-18-21-19(16-7-8-16)22-24(18)13-17-6-4-3-5-15(17)2/h3-6,11-12,16H,7-10,13H2,1-2H3
• InChIKey: HYWAIVACCPHACL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0511184
• LogD (pH = 7.4): 4.0515366
• Log P: 4.051542
• 摩尔折射率: 118.3965 cm^3
• 极化性: 35.77654 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.75
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6