1,1-dioxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 404690
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S1(=O)(=O)NC(C(=O)NCc2nn3c(c2)CNCCC3)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H21N5O3S/c23-17(15-8-12-4-1-2-5-16(12)26(24,25)21-15)19-10-13-9-14-11-18-6-3-7-22(14)20-13/h1-2,4-5,9,15,18,21H,3,6-8,10-11H2,(H,19,23)
• InChIKey: FIVMIYIGAVTZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-dioxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC传统名: 1,1-dioxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.04737
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3346674
• LogD (pH = 7.4): -1.706444
• Log P: -0.6388808
• 摩尔折射率: 107.9867 cm^3
• 极化性: 37.97616 Å^3
• 极化表面积: 105.12 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: 3
• Log P: -1.0
• LOG S: -2.39
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 3