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

• ChemBase编号: 579279
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(noc1c1cnc(NCc2c([nH]nc2C)C)cc1)C1CC1
• Canonical SMILES: Cc1[nH]nc(c1CNc1ccc(cn1)c1onc(n1)C1CC1)C
• InChI: InChI=1S/C16H18N6O/c1-9-13(10(2)21-20-9)8-18-14-6-5-12(7-17-14)16-19-15(22-23-16)11-3-4-11/h5-7,11H,3-4,8H2,1-2H3,(H,17,18)(H,20,21)
• InChIKey: FEWKPVUOWWNOQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2955399
• LogD (pH = 7.4): 2.4099584
• Log P: 2.4116309
• 摩尔折射率: 100.1909 cm^3
• 极化性: 32.45237 Å^3
• 极化表面积: 92.52 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: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.33
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5