2-{[(2,3-difluorophenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 556121
• 分子式: C18H21F2N5O2
• 平均质量: 377.3884464
• 单一同位素质量: 377.16633138
• SMILES: c12n(nc(c1)CNC(=O)c1c(c(F)ccc1)F)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(c1F)F)N(C)C
• InChI: InChI=1S/C18H21F2N5O2/c1-23(2)18(27)24-7-4-8-25-13(11-24)9-12(22-25)10-21-17(26)14-5-3-6-15(19)16(14)20/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,21,26)
• InChIKey: NNJLGWPLZNLVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,3-difluorophenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(2,3-difluorophenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(2,3-difluorobenzoyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.516553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65727633
• LogD (pH = 7.4): 0.6573014
• Log P: 0.65730476
• 摩尔折射率: 107.5176 cm^3
• 极化性: 35.400246 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.54
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3