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

• ChemBase编号: 521611
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(cc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(nc1)C)C1CCC1
• InChI: InChI=1S/C20H25N5O2/c1-14-6-7-16(11-21-14)19(26)22-12-17-10-18-13-24(8-3-9-25(18)23-17)20(27)15-4-2-5-15/h6-7,10-11,15H,2-5,8-9,12-13H2,1H3,(H,22,26)
• InChIKey: NMFIOURUUSDKSX-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)-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyridine-3-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.947687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36678743
• LogD (pH = 7.4): 0.39577347
• Log P: 0.3961569
• 摩尔折射率: 113.0495 cm^3
• 极化性: 38.612312 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.66
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4