5-[3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole

• ChemBase编号: 448739
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c12c(n[nH]c2CCN(C(=O)C2ON=C(C2)C(C)C)C1)C(CCC)C
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)C(=O)C1ON=C(C1)C(C)C)C
• InChI: InChI=1S/C18H28N4O2/c1-5-6-12(4)17-13-10-22(8-7-14(13)19-20-17)18(23)16-9-15(11(2)3)21-24-16/h11-12,16H,5-10H2,1-4H3,(H,19,20)
• InChIKey: VADFOGVKUYCEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 3-isopropyl-5-[3-(pentan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5-dihydro-1,2-oxazole
• 别名: 5-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-3-(1-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.343706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0236146
• LogD (pH = 7.4): 3.0297296
• Log P: 3.0298083
• 摩尔折射率: 93.8784 cm^3
• 极化性: 35.85486 Å^3
• 极化表面积: 70.58 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: 3.38
• LOG S: -4.51
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5