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

• ChemBase编号: 524129
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(noc1c1cnc(NC(CCn2nccc2)C)cc1)C1CC1
• Canonical SMILES: CC(Nc1ccc(cn1)c1onc(n1)C1CC1)CCn1cccn1
• InChI: InChI=1S/C17H20N6O/c1-12(7-10-23-9-2-8-19-23)20-15-6-5-14(11-18-15)17-21-16(22-24-17)13-3-4-13/h2,5-6,8-9,11-13H,3-4,7,10H2,1H3,(H,18,20)
• InChIKey: IYGKYSFTUVYPAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.51459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5251503
• LogD (pH = 7.4): 2.6406991
• Log P: 2.6424015
• 摩尔折射率: 114.4263 cm^3
• 极化性: 34.370728 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.18
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7