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

• ChemBase编号: 728394
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12n(nc(c1)CNC(=O)c1c(nccc1)OC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COc1ncccc1C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H25N5O3/c1-28-19-17(7-3-8-21-19)18(26)22-12-15-11-16-13-24(9-4-10-25(16)23-15)20(27)14-5-2-6-14/h3,7-8,11,14H,2,4-6,9-10,12-13H2,1H3,(H,22,26)
• InChIKey: CHFRDZPMJUVSTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-3-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxynicotinamide

理论计算性质

JChem

• Acid pKa: 12.914249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7014789
• LogD (pH = 7.4): 0.70157063
• Log P: 0.701573
• 摩尔折射率: 115.2347 cm^3
• 极化性: 39.395714 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 0.95
• LOG S: -2.81
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5