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

• ChemBase编号: 532380
• 分子式: C17H21F3N6O
• 平均质量: 382.3834496
• 单一同位素质量: 382.17289398
• SMILES: c12n(nc(c1)CNc1ncc(C(F)(F)F)cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ccc(cn1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C17H21F3N6O/c1-24(2)16(27)25-6-3-7-26-14(11-25)8-13(23-26)10-22-15-5-4-12(9-21-15)17(18,19)20/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,21,22)
• InChIKey: XUGFGSGVQFSOEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.765425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78239626
• LogD (pH = 7.4): 1.0208222
• Log P: 1.0249962
• 摩尔折射率: 107.4338 cm^3
• 极化性: 34.50354 Å^3
• 极化表面积: 66.29 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: 1.91
• LOG S: -3.62
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4