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

• ChemBase编号: 412647
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c12n(nc(c1)CNC(=O)C1CC(OCC1)(C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H32N4O3/c1-21(2)12-16(7-10-28-21)19(26)22-13-17-11-18-14-24(8-4-9-25(18)23-17)20(27)15-5-3-6-15/h11,15-16H,3-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: TYSPDFOAZOBIIH-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)-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.139473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74641335
• LogD (pH = 7.4): 0.7464418
• Log P: 0.7464422
• 摩尔折射率: 117.7521 cm^3
• 极化性: 41.227722 Å^3
• 极化表面积: 76.46 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: 0.3
• LOG S: -3.6
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4