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

• ChemBase编号: 492234
• 分子式: C16H24N6O3S
• 平均质量: 380.46516
• 单一同位素质量: 380.16305966
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(nn(c2)CC)C)CCC1)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C16H24N6O3S/c1-4-20-11-15(12(2)18-20)16(23)17-9-13-8-14-10-21(26(3,24)25)6-5-7-22(14)19-13/h8,11H,4-7,9-10H2,1-3H3,(H,17,23)
• InChIKey: GAWISRPCSSIMCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.298461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3309932
• LogD (pH = 7.4): -1.3308313
• Log P: -1.3308288
• 摩尔折射率: 120.4592 cm^3
• 极化性: 37.47791 Å^3
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.15
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 4