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

• ChemBase编号: 572720
• 分子式: C17H28N6O2S
• 平均质量: 380.50822
• 单一同位素质量: 380.19944517
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2n(nc(c2)CNS(=O)(=O)C)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C17H28N6O2S/c1-5-22-14(3)17(13(2)19-22)12-21-7-6-8-23-16(11-21)9-15(20-23)10-18-26(4,24)25/h9,18H,5-8,10-12H2,1-4H3
• InChIKey: HCIJBDNJPZOGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1-ethyl-3,5-dimethyl-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-3,5-dimethylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(1-ethyl-3,5-dimethyl-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: 10.193883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3294995
• LogD (pH = 7.4): -0.7621415
• Log P: -0.48786306
• 摩尔折射率: 125.2798 cm^3
• 极化性: 39.611225 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: -0.45
• LOG S: -1.89
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5