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

• ChemBase编号: 361192
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1oc2c(c1)cccc2
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-22(16-6-3-7-16)23-13-18-12-19-14-25(9-4-10-26(19)24-18)15-20-11-17-5-1-2-8-21(17)28-20/h1-2,5,8,11-12,16H,3-4,6-7,9-10,13-15H2,(H,23,27)
• InChIKey: OVPLASFDHJDANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(1-benzofuran-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-(1-benzofuran-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-(1-benzofuran-2-ylmethyl)-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: 14.029899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13288829
• LogD (pH = 7.4): 1.8019695
• Log P: 2.204988
• 摩尔折射率: 119.0044 cm^3
• 极化性: 42.554317 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: 1.45
• LOG S: -3.2
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5