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

• ChemBase编号: 422559
• 分子式: C19H25FN6O2
• 平均质量: 388.4392032
• 单一同位素质量: 388.20230229
• SMILES: c12n(nc(c1)CNC(=O)NCc1ccc(F)cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1ccc(cc1)F)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H25FN6O2/c1-24(2)19(28)25-8-3-9-26-17(13-25)10-16(23-26)12-22-18(27)21-11-14-4-6-15(20)7-5-14/h4-7,10H,3,8-9,11-13H2,1-2H3,(H2,21,22,27)
• InChIKey: DONRWVVUKJKCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[(4-fluorophenyl)methyl]carbamoyl}amino)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-[({[(4-fluorophenyl)methyl]carbamoyl}amino)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-[({[(4-fluorobenzyl)amino]carbonyl}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: 13.917506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27500367
• LogD (pH = 7.4): 0.27503154
• Log P: 0.275032
• 摩尔折射率: 114.8167 cm^3
• 极化性: 38.831123 Å^3
• 极化表面积: 82.5 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: 2
• Log P: 0.49
• LOG S: -2.45
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4