2,5-dimethyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 789156
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C19H28N4O2S/c1-4-8-22-9-5-10-23-18(14-22)12-17(21-23)13-20-26(24,25)19-11-15(2)6-7-16(19)3/h6-7,11-12,20H,4-5,8-10,13-14H2,1-3H3
• InChIKey: VPCUQFKHJVPYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 2,5-dimethyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzenesulfonamide
• 别名: 2,5-dimethyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.406564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23893668
• LogD (pH = 7.4): 1.4983835
• Log P: 2.5415268
• 摩尔折射率: 116.778 cm^3
• 极化性: 40.97738 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.19
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5