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

• ChemBase编号: 523293
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: o1c(nnc1NC(Cc1[nH]nc(c1)C)C)C1CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nnc(o1)C1CC1
• InChI: InChI=1S/C12H17N5O/c1-7(5-10-6-8(2)14-15-10)13-12-17-16-11(18-12)9-3-4-9/h6-7,9H,3-5H2,1-2H3,(H,13,17)(H,14,15)
• InChIKey: YEZIALUNLOKQLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3105135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5679419
• LogD (pH = 7.4): 0.5710467
• Log P: 0.5711378
• 摩尔折射率: 70.5438 cm^3
• 极化性: 24.94968 Å^3
• 极化表面积: 79.63 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: 2
• Log P: 0.67
• LOG S: -2.5
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5