7-chloro-4-hydroxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}quinoline-3-carboxamide

• ChemBase编号: 480905
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(c(c2c(nc1)cc(cc2)Cl)O)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H18ClN5O2/c19-11-2-3-14-16(6-11)21-10-15(17(14)25)18(26)22-8-12-7-13-9-20-4-1-5-24(13)23-12/h2-3,6-7,10,20H,1,4-5,8-9H2,(H,21,25)(H,22,26)
• InChIKey: FFHHDMATVBLNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-hydroxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}quinoline-3-carboxamide
• IUPAC传统名: 7-chloro-4-hydroxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}quinoline-3-carboxamide
• 别名: 7-chloro-4-hydroxy-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0875845
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.098693
• LogD (pH = 7.4): 0.53887683
• Log P: 1.3083459
• 摩尔折射率: 109.7558 cm^3
• 极化性: 38.584473 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.9
• LOG S: -4.39
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3