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

• ChemBase编号: 550418
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(Cc1c(c(ccc1F)F)F)C2
• Canonical SMILES: COCC(=O)NCc1cc2n(n1)CCCN(C2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-27-11-17(26)22-8-12-7-13-9-24(5-2-6-25(13)23-12)10-14-15(19)3-4-16(20)18(14)21/h3-4,7H,2,5-6,8-11H2,1H3,(H,22,26)
• InChIKey: LZSAOTZJHGBUPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.177209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42228144
• LogD (pH = 7.4): 0.9884714
• Log P: 1.1554829
• 摩尔折射率: 105.3882 cm^3
• 极化性: 35.110424 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: 0.09
• LOG S: -3.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6