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

• ChemBase编号: 763644
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(occ2)C)CCC1)C
• Canonical SMILES: O=C(c1ccoc1C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O4S/c1-11-14(4-7-23-11)15(20)16-9-12-8-13-10-18(24(2,21)22)5-3-6-19(13)17-12/h4,7-8H,3,5-6,9-10H2,1-2H3,(H,16,20)
• InChIKey: CIZWVXGZYUVGCJ-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)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylfuran-3-carboxamide
• 别名: 2-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.293869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9070883
• LogD (pH = 7.4): -0.9070605
• Log P: -0.9070601
• 摩尔折射率: 99.8788 cm^3
• 极化性: 33.957165 Å^3
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 3
• 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: -3.34
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 3