2-(4-oxo-1,4-dihydroquinolin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 856737
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(Cn1ccc(=O)c2c1cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H21N5O2/c25-18-6-9-23(17-5-2-1-4-16(17)18)13-19(26)21-11-14-10-15-12-20-7-3-8-24(15)22-14/h1-2,4-6,9-10,20H,3,7-8,11-13H2,(H,21,26)
• InChIKey: JEFVUKFWQBNVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-1,4-dihydroquinolin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(4-oxoquinolin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-(4-oxoquinolin-1(4H)-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.883408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6044002
• LogD (pH = 7.4): -0.97590584
• Log P: 0.28116894
• 摩尔折射率: 111.0727 cm^3
• 极化性: 37.290543 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -1.32
• LOG S: -1.95
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 4