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

• ChemBase编号: 829584
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)C1N(Cc3c(C1)cccc3)CC)CC2)C(=O)OC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C20H24N4O3/c1-3-22-12-15-7-5-4-6-14(15)10-18(22)19(25)23-8-9-24-16(13-23)11-17(21-24)20(26)27-2/h4-7,11,18H,3,8-10,12-13H2,1-2H3
• InChIKey: UASINEBKIHKISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(2-ethyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]-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: 0
• LogD (pH = 5.5): -0.050206345
• LogD (pH = 7.4): 1.4853998
• Log P: 1.7318248
• 摩尔折射率: 113.1822 cm^3
• 极化性: 39.02074 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.78
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4