methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 596764
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H]1NCc3c(C1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C18H20N4O3/c1-25-18(24)16-9-14-11-21(6-7-22(14)20-16)17(23)15-8-12-4-2-3-5-13(12)10-19-15/h2-5,9,15,19H,6-8,10-11H2,1H3/t15-/m1/s1
• InChIKey: LBRSXBJFFMLGBR-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3521936
• LogD (pH = 7.4): 0.3727141
• Log P: 0.9919689
• 摩尔折射率: 103.1389 cm^3
• 极化性: 35.3472 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.62
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3