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

• ChemBase编号: 635387
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1cc(ncc1)OC)CCCN(C2)CC(C)C
• Canonical SMILES: COc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)12-23-7-4-8-24-17(13-23)10-16(22-24)11-21-19(25)15-5-6-20-18(9-15)26-3/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,21,25)
• InChIKey: IAJUXOMJSJFGIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.94
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.3702285
• LogD (pH = 7.4): 0.38319755
• Log P: 1.494617
• 摩尔折射率: 112.7075 cm^3
• 极化性: 38.480556 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.611139
• 质子受体: 5