3-cyano-5-fluoro-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide

• ChemBase编号: 649871
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c12n(nc(c1)CNC(=O)c1cc(C#N)cc(c1)F)CCCN(C2)CC(C)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)NCc1cc2n(n1)CCCN(C2)CC(C)C
• InChI: InChI=1S/C20H24FN5O/c1-14(2)12-25-4-3-5-26-19(13-25)9-18(24-26)11-23-20(27)16-6-15(10-22)7-17(21)8-16/h6-9,14H,3-5,11-13H2,1-2H3,(H,23,27)
• InChIKey: JGEWNJWNQARZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide
• 别名: 3-cyano-5-fluoro-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.599725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59051704
• LogD (pH = 7.4): 1.1628822
• Log P: 2.2743013
• 摩尔折射率: 114.0257 cm^3
• 极化性: 38.355343 Å^3
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.82
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 5