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

• ChemBase编号: 574795
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)c(c([nH]n1)N)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C18H22N6O/c1-24-9-7-12(8-10-24)11-14-20-18(25-23-14)16-15(17(19)22-21-16)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H3,19,21,22)
• InChIKey: JVCCLBNSWDKMKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.174318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6500995
• LogD (pH = 7.4): 1.0589443
• Log P: 2.2588956
• 摩尔折射率: 109.1068 cm^3
• 极化性: 38.24538 Å^3
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.43
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 4