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

• ChemBase编号: 676604
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2n(nc(c2)CNC(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H28N6O/c1-26-20-9-3-2-8-19(20)24-21(26)15-27-10-5-11-28-18(14-27)12-17(25-28)13-23-22(29)16-6-4-7-16/h2-3,8-9,12,16H,4-7,10-11,13-15H2,1H3,(H,23,29)
• InChIKey: RQQNJAHRIQEBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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: 14.098647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58524835
• LogD (pH = 7.4): 1.6473404
• Log P: 1.7089642
• 摩尔折射率: 123.42 cm^3
• 极化性: 44.256084 Å^3
• 极化表面积: 67.98 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: 1.59
• LOG S: -3.42
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5