2,6-difluoro-3-methoxy-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide

• ChemBase编号: 481194
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: c12n(nc(c1)CNC(=O)c1c(c(ccc1F)OC)F)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1c(F)ccc(c1F)OC
• InChI: InChI=1S/C19H24F2N4O2/c1-3-7-24-8-4-9-25-14(12-24)10-13(23-25)11-22-19(26)17-15(20)5-6-16(27-2)18(17)21/h5-6,10H,3-4,7-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: AJJQPBCELBPXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-3-methoxy-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• IUPAC传统名: 2,6-difluoro-3-methoxy-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• 别名: 2,6-difluoro-3-methoxy-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.238288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89381963
• LogD (pH = 7.4): 0.8437025
• Log P: 2.0382628
• 摩尔折射率: 110.5121 cm^3
• 极化性: 36.94715 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6