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

• ChemBase编号: 601353
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(c2c(o1)cccc2)C)CN1Cc2n(nc(c2)CNC(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C23H28N4O2/c1-16-20-8-2-3-9-21(20)29-22(16)15-26-10-5-11-27-19(14-26)12-18(25-27)13-24-23(28)17-6-4-7-17/h2-3,8-9,12,17H,4-7,10-11,13-15H2,1H3,(H,24,28)
• InChIKey: QLNARLWMRYKNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-methyl-1-benzofuran-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-[(3-methyl-1-benzofuran-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(3-methyl-1-benzofuran-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: 13.964336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4035679
• LogD (pH = 7.4): 2.1428347
• Log P: 2.7184093
• 摩尔折射率: 124.0456 cm^3
• 极化性: 44.318928 Å^3
• 极化表面积: 63.3 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: 1.91
• LOG S: -3.69
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5