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

• ChemBase编号: 404000
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c12n(nc(c1)CNC(=O)Cc1c(F)cccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1ccccc1F)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H24FN5O2/c1-23(2)19(27)24-8-5-9-25-16(13-24)11-15(22-25)12-21-18(26)10-14-6-3-4-7-17(14)20/h3-4,6-7,11H,5,8-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: FWGMVVWUUKPOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-fluorophenyl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[2-(2-fluorophenyl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[(2-fluorophenyl)acetyl]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: 13.091891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49473977
• LogD (pH = 7.4): 0.49476704
• Log P: 0.49476817
• 摩尔折射率: 111.3526 cm^3
• 极化性: 37.676704 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.5
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4