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

• ChemBase编号: 612968
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)C(N2Cc3c(CC2)cccc3)C)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C18H22N4O/c1-13(21-8-6-14-4-2-3-5-15(14)11-21)18(23)22-9-7-17-16(12-22)10-19-20-17/h2-5,10,13H,6-9,11-12H2,1H3,(H,19,20)
• InChIKey: GOUWCVRTTVKZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• 别名: 2-[1-methyl-2-oxo-2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 13.643746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15651049
• LogD (pH = 7.4): 1.4382048
• Log P: 1.7400572
• 摩尔折射率: 91.1362 cm^3
• 极化性: 34.49455 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2