2-hydroxy-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 759978
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12n(nc(c1)CNC(=O)c1c(nccc1)O)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cccnc1O)C
• InChI: InChI=1S/C18H25N5O2/c1-13(2)11-22-7-4-8-23-15(12-22)9-14(21-23)10-20-18(25)16-5-3-6-19-17(16)24/h3,5-6,9,13H,4,7-8,10-12H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: ANLMIWAXRPCFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-3-carboxamide
• 别名: 2-hydroxy-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 10.042638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8653099
• LogD (pH = 7.4): 0.8873605
• Log P: 1.847499
• 摩尔折射率: 108.2252 cm^3
• 极化性: 36.574196 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.66
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5