3-methyl-1-(4-{5-[2-(1-methylpiperidin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl}phenyl)-1H-pyrazol-5-amine

• ChemBase编号: 612152
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(cc(n1)C)N)c1ccc(c2nc(on2)CCC2CN(CCC2)C)cc1
• Canonical SMILES: CN1CCCC(C1)CCc1onc(n1)c1ccc(cc1)n1nc(cc1N)C
• InChI: InChI=1S/C20H26N6O/c1-14-12-18(21)26(23-14)17-8-6-16(7-9-17)20-22-19(27-24-20)10-5-15-4-3-11-25(2)13-15/h6-9,12,15H,3-5,10-11,13,21H2,1-2H3
• InChIKey: HLDKASGPLCVTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4-{5-[2-(1-methylpiperidin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl}phenyl)-1H-pyrazol-5-amine
• IUPAC传统名: 5-methyl-2-(4-{5-[2-(1-methylpiperidin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl}phenyl)pyrazol-3-amine
• 别名: 3-methyl-1-(4-{5-[2-(1-methyl-3-piperidinyl)ethyl]-1,2,4-oxadiazol-3-yl}phenyl)-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43347412
• LogD (pH = 7.4): 1.2267215
• Log P: 2.855176
• 摩尔折射率: 118.2582 cm^3
• 极化性: 41.137066 Å^3
• 极化表面积: 86.0 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: 1
• Log P: 3.26
• LOG S: -3.65
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 5