N-({5-[(3-chloro-2-fluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 726711
• 分子式: C18H22ClFN4O2
• 平均质量: 380.8442832
• 单一同位素质量: 380.14153186
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1c(c(Cl)ccc1)F
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C18H22ClFN4O2/c1-26-12-17(25)21-9-14-8-15-11-23(6-3-7-24(15)22-14)10-13-4-2-5-16(19)18(13)20/h2,4-5,8H,3,6-7,9-12H2,1H3,(H,21,25)
• InChIKey: LIECXCKFLGLSBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.63531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2716733
• LogD (pH = 7.4): 1.243561
• Log P: 1.4741237
• 摩尔折射率: 109.7602 cm^3
• 极化性: 37.54277 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: 0.68
• LOG S: -2.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6