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

• ChemBase编号: 580163
• 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(C2)Cc1c(cc(c(c1)F)F)F
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cc(F)c(cc1F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-27-11-18(26)22-8-13-6-14-10-24(3-2-4-25(14)23-13)9-12-5-16(20)17(21)7-15(12)19/h5-7H,2-4,8-11H2,1H3,(H,22,26)
• InChIKey: FOMNOTHAZIKENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-[(2,4,5-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-[(2,4,5-trifluorophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-{[5-(2,4,5-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: 12.457482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49914128
• LogD (pH = 7.4): 0.96138316
• Log P: 1.1554829
• 摩尔折射率: 105.3882 cm^3
• 极化性: 35.110565 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