4-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 855837
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c2c([nH]n1)CCN(C2)C/C=C(/CCC=C(C)C)\C)c1c(onc1C)C
• Canonical SMILES: C/C(=C\CN1CCc2c(C1)c(n[nH]2)c1c(C)noc1C)/CCC=C(C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)7-6-8-15(3)9-11-25-12-10-19-18(13-25)21(23-22-19)20-16(4)24-26-17(20)5/h7,9H,6,8,10-13H2,1-5H3,(H,22,23)/b15-9+
• InChIKey: JPCACRHFBJQKBI-OQLLNIDSSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3,5-dimethyl-1,2-oxazole
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-5-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.532216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5091256
• LogD (pH = 7.4): 3.2171588
• Log P: 3.6995277
• 摩尔折射率: 110.4538 cm^3
• 极化性: 41.805775 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.1
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6