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

• ChemBase编号: 829079
• 分子式: C12H15N5O4S
• 平均质量: 325.3436
• 单一同位素质量: 325.08447499
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C12H15N5O4S/c1-15-7-11(13-8-15)22(20,21)16-3-2-4-17-9(6-16)5-10(14-17)12(18)19/h5,7-8H,2-4,6H2,1H3,(H,18,19)
• InChIKey: YWZNSIGVWXPULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(1-methylimidazol-4-ylsulfonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(1-methyl-1H-imidazol-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: 3.3111567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5733075
• LogD (pH = 7.4): -3.7196727
• Log P: -0.668741
• 摩尔折射率: 89.3484 cm^3
• 极化性: 29.78396 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.55
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 2