3-{2-[(4-fluoropiperidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}pyridin-2-ol

• ChemBase编号: 613904
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c12n(nc(c1)CN1CCC(CC1)F)CCCN(C(=O)c1c(nccc1)O)C2
• Canonical SMILES: FC1CCN(CC1)Cc1nn2c(c1)CN(CCC2)C(=O)c1cccnc1O
• InChI: InChI=1S/C19H24FN5O2/c20-14-4-9-23(10-5-14)12-15-11-16-13-24(7-2-8-25(16)22-15)19(27)17-3-1-6-21-18(17)26/h1,3,6,11,14H,2,4-5,7-10,12-13H2,(H,21,26)
• InChIKey: REWQILGBZDYVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluoropiperidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}pyridin-2-ol
• IUPAC传统名: 3-{2-[(4-fluoropiperidin-1-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}pyridin-2-ol
• 别名: 3-{[2-[(4-fluoro-1-piperidinyl)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.013304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31939486
• LogD (pH = 7.4): 1.0415145
• Log P: 1.1872472
• 摩尔折射率: 111.4099 cm^3
• 极化性: 37.505672 Å^3
• 极化表面积: 74.49 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: 1
• Log P: -1.62
• LOG S: -1.85
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3