N-[(2-fluorophenyl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 651814
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1c(F)cccc1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C18H23FN4O/c1-13(2)22-8-5-9-23-15(12-22)10-17(21-23)18(24)20-11-14-6-3-4-7-16(14)19/h3-4,6-7,10,13H,5,8-9,11-12H2,1-2H3,(H,20,24)
• InChIKey: RBUZVTWFENDYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(2-fluorobenzyl)-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.936566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21994807
• LogD (pH = 7.4): 1.8736725
• Log P: 2.2516632
• 摩尔折射率: 103.8775 cm^3
• 极化性: 34.684433 Å^3
• 极化表面积: 50.16 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: 2.3
• LOG S: -3.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4