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

• ChemBase编号: 598698
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1occc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccco1
• InChI: InChI=1S/C16H22N4O3/c1-22-12-16(21)17-9-13-8-14-10-19(5-3-6-20(14)18-13)11-15-4-2-7-23-15/h2,4,7-8H,3,5-6,9-12H2,1H3,(H,17,21)
• InChIKey: GHHFGSMBPGSMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[5-(furan-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• 别名: N-{[5-(2-furylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.8473917
• LogD (pH = 7.4): -0.39925897
• Log P: -0.2123763
• 摩尔折射率: 97.1299 cm^3
• 极化性: 32.815872 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.716596
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: -0.92
• LOG S: -2.05
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1