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

• ChemBase编号: 529338
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(oc(nn1)C1CC1)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(c1nnc(o1)C1CC1)C
• InChI: InChI=1S/C12H17N5O/c1-3-17-8-9(6-13-17)7-16(2)12-15-14-11(18-12)10-4-5-10/h6,8,10H,3-5,7H2,1-2H3
• InChIKey: CVKBINPQUMXPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-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): 1.158906
• LogD (pH = 7.4): 1.1589805
• Log P: 1.1589814
• 摩尔折射率: 80.99 cm^3
• 极化性: 25.02145 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: -0.21
• LOG S: -2.36
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5