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

• ChemBase编号: 588292
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c2nnn(c2)Cc2noc(c2)C2CC2)cn(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1nnn(c1)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C19H18N6O/c1-13-3-2-4-17(7-13)25-10-15(9-20-25)18-12-24(23-21-18)11-16-8-19(26-22-16)14-5-6-14/h2-4,7-10,12,14H,5-6,11H2,1H3
• InChIKey: MRZCPNHYONXTBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-[1-(3-methylphenyl)pyrazol-4-yl]-1,2,3-triazole
• 别名: 1-[(5-cyclopropylisoxazol-3-yl)methyl]-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-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): 3.446348
• LogD (pH = 7.4): 3.4463663
• Log P: 3.4463665
• 摩尔折射率: 109.361 cm^3
• 极化性: 38.115246 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.96
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5