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

• ChemBase编号: 858559
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)COC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N4O4/c1-27-13-17-6-7-18(28-17)19(25)21-11-15-10-16-12-23(8-3-9-24(16)22-15)20(26)14-4-2-5-14/h6-7,10,14H,2-5,8-9,11-13H2,1H3,(H,21,25)
• InChIKey: FDBAEHBBWXWMRP-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)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.684448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33845502
• LogD (pH = 7.4): 0.3384831
• Log P: 0.33848366
• 摩尔折射率: 114.4504 cm^3
• 极化性: 39.040173 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.59
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6