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

• ChemBase编号: 399014
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2oc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O5S/c1-23-14-5-4-13(24-14)15(20)16-9-11-8-12-10-18(25(2,21)22)6-3-7-19(12)17-11/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,16,20)
• InChIKey: DQRSDYNKROBKRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.819274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2550287
• LogD (pH = 7.4): -1.2550011
• Log P: -1.2550006
• 摩尔折射率: 100.3231 cm^3
• 极化性: 34.766933 Å^3
• 极化表面积: 106.67 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: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.79
• 极化表面积: 106.67 Å^2
• 可自由旋转的化学键: 4