1,5-dimethyl-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: 432755
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: c1(S(=O)(=O)NCc2nn3c(c2)CN(CCC3)CCC)c(n(nc1)C)C
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cnn(c1C)C
• InChI: InChI=1S/C16H26N6O2S/c1-4-6-21-7-5-8-22-15(12-21)9-14(19-22)10-18-25(23,24)16-11-17-20(3)13(16)2/h9,11,18H,4-8,10,12H2,1-3H3
• InChIKey: SGKBWUDMNYBAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-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: 1,5-dimethyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrazole-4-sulfonamide
• 别名: 1,5-dimethyl-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: 9.4250145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6363192
• LogD (pH = 7.4): -0.9019958
• Log P: 0.02360905
• 摩尔折射率: 120.7487 cm^3
• 极化性: 37.83399 Å^3
• 极化表面积: 85.05 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.32
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5