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

• ChemBase编号: 552498
• 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)Cc1cc2c(occ2)cc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C22H26N4O2/c27-22(17-3-1-4-17)23-13-19-12-20-15-25(8-2-9-26(20)24-19)14-16-5-6-21-18(11-16)7-10-28-21/h5-7,10-12,17H,1-4,8-9,13-15H2,(H,23,27)
• InChIKey: WTKZGSIAIVJTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(1-benzofuran-5-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-5-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-(1-benzofuran-5-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: 14.173833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37072462
• LogD (pH = 7.4): 1.9738299
• Log P: 2.284987
• 摩尔折射率: 119.1269 cm^3
• 极化性: 42.55277 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