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

• ChemBase编号: 563728
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(noc1c1cnc(N(CCn2nc(cc2C)C)C)cc1)C1CC1
• Canonical SMILES: Cc1nn(c(c1)C)CCN(c1ccc(cn1)c1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H22N6O/c1-12-10-13(2)24(21-12)9-8-23(3)16-7-6-15(11-19-16)18-20-17(22-25-18)14-4-5-14/h6-7,10-11,14H,4-5,8-9H2,1-3H3
• InChIKey: DHJZWWVMHCBSME-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-1-yl)ethyl]-N-methylpyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methylpyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0711708
• LogD (pH = 7.4): 3.1606297
• Log P: 3.1618958
• 摩尔折射率: 119.1181 cm^3
• 极化性: 36.051685 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -5.48
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6