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

• ChemBase编号: 491669
• 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)CO)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H24N4O4/c24-12-16-5-6-17(27-16)18(25)20-10-14-9-15-11-22(7-2-8-23(15)21-14)19(26)13-3-1-4-13/h5-6,9,13,24H,1-4,7-8,10-12H2,(H,20,25)
• InChIKey: MREHPIYTCBKCEL-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-(hydroxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(hydroxymethyl)furan-2-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-(hydroxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.362435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3046715
• LogD (pH = 7.4): -0.30464366
• Log P: -0.30464286
• 摩尔折射率: 109.6992 cm^3
• 极化性: 37.14081 Å^3
• 极化表面积: 100.6 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: 2
• Log P: -0.61
• LOG S: -2.7
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 5