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

• ChemBase编号: 345315
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1(nc(c(c1C)CC)C)CCNc1oc(nn1)C1CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C14H21N5O/c1-4-12-9(2)18-19(10(12)3)8-7-15-14-17-16-13(20-14)11-5-6-11/h11H,4-8H2,1-3H3,(H,15,17)
• InChIKey: SHWVUNTUBDZJGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.170194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5305401
• LogD (pH = 7.4): 1.5329751
• Log P: 1.5330771
• 摩尔折射率: 90.8664 cm^3
• 极化性: 28.461067 Å^3
• 极化表面积: 68.77 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: 1
• Log P: 1.74
• LOG S: -3.7
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6