2-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3-benzothiazole-6-sulfonamide

• ChemBase编号: 593806
• 分子式: C16H19N5O2S2
• 平均质量: 377.48436
• 单一同位素质量: 377.09801687
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)C)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)S(=O)(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H19N5O2S2/c1-11-19-15-4-3-14(8-16(15)24-11)25(22,23)18-9-12-7-13-10-17-5-2-6-21(13)20-12/h3-4,7-8,17-18H,2,5-6,9-10H2,1H3
• InChIKey: NQVSADVBRVVYSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2173443
• LogD (pH = 7.4): -0.5884787
• Log P: 0.46778274
• 摩尔折射率: 107.6397 cm^3
• 极化性: 39.004005 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3