methyl 5-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 850755
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nn2c(c1)CN(C(CN1Cc3c(CC1)cccc3)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-16(13-23-11-8-17-6-3-4-7-18(17)14-23)24-9-5-10-25-19(15-24)12-20(22-25)21(26)27-2/h3-4,6-7,12,16H,5,8-11,13-15H2,1-2H3
• InChIKey: CCYDDRNNDZCYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3611176
• LogD (pH = 7.4): 1.637313
• Log P: 2.5398471
• 摩尔折射率: 118.2914 cm^3
• 极化性: 41.01076 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.38
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5