5-[(4-benzyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 424162
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(nc(c(c1C)Cc1ccccc1)C)Cc1nc(no1)CC1CC1
• Canonical SMILES: Cc1nn(c(c1Cc1ccccc1)C)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C19H22N4O/c1-13-17(10-15-6-4-3-5-7-15)14(2)23(21-13)12-19-20-18(22-24-19)11-16-8-9-16/h3-7,16H,8-12H2,1-2H3
• InChIKey: LLJXGNVQNQSALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(4-benzyl-3,5-dimethylpyrazol-1-yl)methyl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole
• 别名: 5-[(4-benzyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8797529
• LogD (pH = 7.4): 3.881717
• Log P: 3.881742
• 摩尔折射率: 105.5942 cm^3
• 极化性: 35.037655 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.68
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6