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

• ChemBase编号: 568874
• 分子式: C14H21N5O4S
• 平均质量: 355.41264
• 单一同位素质量: 355.13142518
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2ON=C(C2)C)CCC1)C
• Canonical SMILES: O=C(C1ON=C(C1)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H21N5O4S/c1-10-6-13(23-17-10)14(20)15-8-11-7-12-9-18(24(2,21)22)4-3-5-19(12)16-11/h7,13H,3-6,8-9H2,1-2H3,(H,15,20)
• InChIKey: BIFCKUYVRLFDPL-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)-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.576331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7598706
• LogD (pH = 7.4): -1.7557493
• Log P: -1.755694
• 摩尔折射率: 97.3705 cm^3
• 极化性: 34.024944 Å^3
• 极化表面积: 105.89 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: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.22
• 极化表面积: 105.89 Å^2
• 可自由旋转的化学键: 3