N,N-dimethyl-2-(5-methyl-1,2-oxazole-4-sulfonamidomethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 499799
• 分子式: C15H22N6O4S
• 平均质量: 382.43798
• 单一同位素质量: 382.14232421
• SMILES: S(=O)(=O)(c1c(onc1)C)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cnoc1C)N(C)C
• InChI: InChI=1S/C15H22N6O4S/c1-11-14(9-16-25-11)26(23,24)17-8-12-7-13-10-20(15(22)19(2)3)5-4-6-21(13)18-12/h7,9,17H,4-6,8,10H2,1-3H3
• InChIKey: BBAZUGJAWIYWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(5-methyl-1,2-oxazole-4-sulfonamidomethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-(5-methyl-1,2-oxazole-4-sulfonamidomethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(5-methylisoxazol-4-yl)sulfonyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 8.39726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3091166
• LogD (pH = 7.4): -1.3452891
• Log P: -1.308602
• 摩尔折射率: 106.756 cm^3
• 极化性: 36.291214 Å^3
• 极化表面积: 113.57 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: -2.42
• 极化表面积: 113.57 Å^2
• 可自由旋转的化学键: 3