5-cyclobutyl-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 562642
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(oc(nn1)C1CCC1)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: CN(c1nnc(o1)C1CCC1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C18H21N5O/c1-13-6-3-4-9-16(13)23-12-14(10-19-23)11-22(2)18-21-20-17(24-18)15-7-5-8-15/h3-4,6,9-10,12,15H,5,7-8,11H2,1-2H3
• InChIKey: VIEYKLUCMAUBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4180906
• LogD (pH = 7.4): 3.4181216
• Log P: 3.418122
• 摩尔折射率: 95.3419 cm^3
• 极化性: 35.245316 Å^3
• 极化表面积: 59.98 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: 2.62
• LOG S: -4.42
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5