5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 855085
• 分子式: C14H19N5O4S
• 平均质量: 353.39676
• 单一同位素质量: 353.11577511
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C14H19N5O4S/c1-3-18-10(2)13(8-15-18)24(22,23)17-5-4-6-19-11(9-17)7-12(16-19)14(20)21/h7-8H,3-6,9H2,1-2H3,(H,20,21)
• InChIKey: OMRAHYQKCCZHAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1672258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2956767
• LogD (pH = 7.4): -3.4364479
• Log P: 0.01506038
• 摩尔折射率: 109.9851 cm^3
• 极化性: 33.339546 Å^3
• 极化表面积: 110.32 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: 0.86
• LOG S: -2.51
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3