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

• ChemBase编号: 830093
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: o1c2c(c(c1CC)C)cccc2NC(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: CCc1oc2c(c1C)cccc2NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H26N4O2/c1-3-19-14(2)17-6-4-7-18(21(17)27-19)23-20(26)9-8-15-12-16-13-22-10-5-11-25(16)24-15/h4,6-7,12,22H,3,5,8-11,13H2,1-2H3,(H,23,26)
• InChIKey: ZZYKVEJWMAUYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.012564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34277835
• LogD (pH = 7.4): 1.2786407
• Log P: 2.5530539
• 摩尔折射率: 118.3014 cm^3
• 极化性: 41.27986 Å^3
• 极化表面积: 72.09 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: 2
• Log P: 2.66
• LOG S: -4.14
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 5