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

• ChemBase编号: 681707
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)OC)CCCN(C2)CC(C)C
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C18H26N4O3/c1-13(2)11-21-7-4-8-22-15(12-21)9-14(20-22)10-19-18(23)16-5-6-17(24-3)25-16/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H,19,23)
• InChIKey: ICZRSJHKZCCTKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8194475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5974486
• LogD (pH = 7.4): 0.15595078
• Log P: 1.2673695
• 摩尔折射率: 106.1951 cm^3
• 极化性: 36.27126 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.85
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6