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

• ChemBase编号: 690857
• 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)c1cc(c(cc1)C)F)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(c(c1)F)C)N(C)C
• InChI: InChI=1S/C19H24FN5O2/c1-13-5-6-14(9-17(13)20)18(26)21-11-15-10-16-12-24(19(27)23(2)3)7-4-8-25(16)22-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,21,26)
• InChIKey: GBBIBQDUQRFKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-fluoro-4-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(3-fluoro-4-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(3-fluoro-4-methylbenzoyl)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: 14.42551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0279957
• LogD (pH = 7.4): 1.0280238
• Log P: 1.0280242
• 摩尔折射率: 112.3424 cm^3
• 极化性: 37.397293 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: 1.61
• LOG S: -3.3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3