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

• ChemBase编号: 435569
• 分子式: C20H24ClFN4O
• 平均质量: 390.8821632
• 单一同位素质量: 390.16226731
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H24ClFN4O/c21-18-6-5-14(9-19(18)22)12-25-7-2-8-26-17(13-25)10-16(24-26)11-23-20(27)15-3-1-4-15/h5-6,9-10,15H,1-4,7-8,11-13H2,(H,23,27)
• InChIKey: VRMOYJPCLCRKEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0566233
• LogD (pH = 7.4): 2.6106086
• Log P: 2.87261
• 摩尔折射率: 115.307 cm^3
• 极化性: 39.761566 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.54
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5