N-[(3-fluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 595933
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(nn2c(c1)CN(C(=O)NCc1cc(F)ccc1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H24FN5O2/c21-16-6-3-5-15(11-16)13-22-20(28)25-9-4-10-26-17(14-25)12-18(23-26)19(27)24-7-1-2-8-24/h3,5-6,11-12H,1-2,4,7-10,13-14H2,(H,22,28)
• InChIKey: NLQZPZSKQGHMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N-(3-fluorobenzyl)-2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.033218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2247777
• LogD (pH = 7.4): 1.2247787
• Log P: 1.2247787
• 摩尔折射率: 114.9924 cm^3
• 极化性: 38.595875 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.87
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3