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

• ChemBase编号: 565682
• 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)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(C1CCC1)NCc1cc2n(n1)CCCN(C2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H24ClFN4O/c21-18-6-2-7-19(22)17(18)13-25-8-3-9-26-16(12-25)10-15(24-26)11-23-20(27)14-4-1-5-14/h2,6-7,10,14H,1,3-5,8-9,11-13H2,(H,23,27)
• InChIKey: MKIDNWJYIMYNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-chloro-6-fluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(2-chloro-6-fluorophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(2-chloro-6-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: 13.308899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1585085
• LogD (pH = 7.4): 2.6552763
• Log P: 2.87261
• 摩尔折射率: 115.307 cm^3
• 极化性: 39.742977 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: 1.2
• LOG S: -3.07
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5