5-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 788449
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1(ncc(c1)CCNc1oc(nn1)C)c1ccccc1
• Canonical SMILES: Cc1nnc(o1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C14H15N5O/c1-11-17-18-14(20-11)15-8-7-12-9-16-19(10-12)13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H,15,18)
• InChIKey: ALLQEHQMUMWKHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.079934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3336815
• LogD (pH = 7.4): 1.333722
• Log P: 1.3337312
• 摩尔折射率: 78.8207 cm^3
• 极化性: 28.61571 Å^3
• 极化表面积: 68.77 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: 1
• Log P: 1.68
• LOG S: -2.67
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5