methyl 5-(quinolin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 753532
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nn2c(c1)CN(Cc1c3c(ncc1)cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C19H20N4O2/c1-25-19(24)18-11-15-13-22(9-4-10-23(15)21-18)12-14-7-8-20-17-6-3-2-5-16(14)17/h2-3,5-8,11H,4,9-10,12-13H2,1H3
• InChIKey: WVNPBIRTMHBRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(quinolin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(quinolin-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(quinolin-4-ylmethyl)-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): 0.38266438
• LogD (pH = 7.4): 1.9513594
• Log P: 2.2223935
• 摩尔折射率: 106.4652 cm^3
• 极化性: 37.70033 Å^3
• 极化表面积: 60.25 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: 1.18
• LOG S: -1.65
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4