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

• ChemBase编号: 631614
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)OC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H24N4O4/c1-26-17-7-6-16(27-17)18(24)20-11-14-10-15-12-22(8-3-9-23(15)21-14)19(25)13-4-2-5-13/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: UVGQCGJEZYHMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methoxyfuran-2-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-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: 13.8193865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4742969
• LogD (pH = 7.4): 0.47432503
• Log P: 0.47432554
• 摩尔折射率: 108.7223 cm^3
• 极化性: 37.203182 Å^3
• 极化表面积: 89.6 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: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.22
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 5