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

• ChemBase编号: 739565
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccc(F)cc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H29FN4O/c23-18-9-7-17(8-10-18)13-22(28)24-15-19-14-21-16-26(11-4-12-27(21)25-19)20-5-2-1-3-6-20/h7-10,14,20H,1-6,11-13,15-16H2,(H,24,28)
• InChIKey: YRVXLFHCXUHJDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.568768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36650532
• LogD (pH = 7.4): 2.1397402
• Log P: 2.9533377
• 摩尔折射率: 119.6255 cm^3
• 极化性: 41.51491 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: 2.38
• LOG S: -4.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5