8-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 393739
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3NCCCc3ccc1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cccc2c1NCCC2)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H27N5O2/c28-21(18-8-3-6-16-7-4-9-23-20(16)18)26-12-5-13-27-17(15-26)14-19(24-27)22(29)25-10-1-2-11-25/h3,6,8,14,23H,1-2,4-5,7,9-13,15H2
• InChIKey: JZTKFCXEAMSWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2,3,4-tetrahydroquinoline
• IUPAC传统名: 8-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,2,3,4-tetrahydroquinoline
• 别名: 2-(pyrrolidin-1-ylcarbonyl)-5-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 19.344221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9274824
• LogD (pH = 7.4): 1.9288652
• Log P: 1.9288828
• 摩尔折射率: 125.3649 cm^3
• 极化性: 41.553844 Å^3
• 极化表面积: 70.47 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: 1.31
• LOG S: -3.19
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2