3-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 680106
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c12c(n[nH]c1CCN(C2)CCC(=O)N1c2c(CCC1)cccc2)C(C)C
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C21H28N4O/c1-15(2)21-17-14-24(12-9-18(17)22-23-21)13-10-20(26)25-11-5-7-16-6-3-4-8-19(16)25/h3-4,6,8,15H,5,7,9-14H2,1-2H3,(H,22,23)
• InChIKey: NVXUKAQIXJHXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• 别名: 1-[3-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)propanoyl]-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 14.731032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28596282
• LogD (pH = 7.4): 2.0573337
• Log P: 2.8227282
• 摩尔折射率: 105.4663 cm^3
• 极化性: 39.9298 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.67
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4