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

• ChemBase编号: 417263
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(noc1c1cnc(N(CCc2c([nH]nc2C)C)C)cc1)C1CC1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)C1CC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22N6O/c1-11-15(12(2)22-21-11)8-9-24(3)16-7-6-14(10-19-16)18-20-17(23-25-18)13-4-5-13/h6-7,10,13H,4-5,8-9H2,1-3H3,(H,21,22)
• InChIKey: YPVRBOLHGRSGNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.273844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2378962
• LogD (pH = 7.4): 3.3304095
• Log P: 3.3317218
• 摩尔折射率: 109.1807 cm^3
• 极化性: 36.05366 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.2
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6