N-({5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

• ChemBase编号: 315418
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2n(nc(c2)CNS(=O)(=O)C)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C16H26N6O2S/c1-4-21-11-14(13(2)18-21)10-20-6-5-7-22-16(12-20)8-15(19-22)9-17-25(3,23)24/h8,11,17H,4-7,9-10,12H2,1-3H3
• InChIKey: GRSWKMLRWBUBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.193925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5516598
• LogD (pH = 7.4): -0.9732396
• Log P: -0.6874244
• 摩尔折射率: 120.1301 cm^3
• 极化性: 37.853592 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: -0.91
• LOG S: -1.4
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5