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

• ChemBase编号: 364869
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H21N5O4S/c1-10-15(11(2)24-18-10)25(22,23)16-8-13-7-14-9-19(12(3)21)5-4-6-20(14)17-13/h7,16H,4-6,8-9H2,1-3H3
• InChIKey: LCHMTLRSXBIHIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,5-dimethylisoxazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.340056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2916237
• LogD (pH = 7.4): -1.3325871
• Log P: -1.2910384
• 摩尔折射率: 102.8774 cm^3
• 极化性: 35.053467 Å^3
• 极化表面积: 110.33 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: -1.04
• LOG S: -2.3
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 3