2-(2-chloro-4-fluorophenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 857740
• 分子式: C16H18ClFN4O
• 平均质量: 336.7917232
• 单一同位素质量: 336.11531712
• SMILES: n12nc(cc1CNCCC2)CNC(=O)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H18ClFN4O/c17-15-7-12(18)3-2-11(15)6-16(23)20-9-13-8-14-10-19-4-1-5-22(14)21-13/h2-3,7-8,19H,1,4-6,9-10H2,(H,20,23)
• InChIKey: ASDNVLZRXVCYKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2893505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5104972
• LogD (pH = 7.4): 0.11799399
• Log P: 1.375064
• 摩尔折射率: 98.1214 cm^3
• 极化性: 33.13204 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 0.05
• LOG S: -3.01
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4