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

• ChemBase编号: 639912
• 分子式: C13H19ClN6O2S
• 平均质量: 358.84696
• 单一同位素质量: 358.09787256
• SMILES: c1(S(=O)(=O)NCc2nn3c(c2)CNCCC3)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)NCc1nn2c(c1)CNCCC2)Cl)C
• InChI: InChI=1S/C13H19ClN6O2S/c1-9-12(13(14)19(2)17-9)23(21,22)16-7-10-6-11-8-15-4-3-5-20(11)18-10/h6,15-16H,3-5,7-8H2,1-2H3
• InChIKey: WFSMPBYNYQAOLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.916686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5268798
• LogD (pH = 7.4): -1.9321686
• Log P: -1.5758408
• 摩尔折射率: 110.4291 cm^3
• 极化性: 34.332462 Å^3
• 极化表面积: 93.84 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: -0.31
• LOG S: -1.85
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 3