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

• ChemBase编号: 374033
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: S(=O)(=O)(c1cn(nc1)CC)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cnn(c1)CC
• InChI: InChI=1S/C16H26N6O2S/c1-3-6-20-7-5-8-22-15(12-20)9-14(19-22)10-18-25(23,24)16-11-17-21(4-2)13-16/h9,11,13,18H,3-8,10,12H2,1-2H3
• InChIKey: PQOOXRDCDLZRDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.231172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.477451
• LogD (pH = 7.4): -0.7454944
• Log P: 0.11162153
• 摩尔折射率: 120.3476 cm^3
• 极化性: 37.90929 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.38
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6