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

• ChemBase编号: 832267
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC(O)CO
• Canonical SMILES: OCC(CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1)O
• InChI: InChI=1S/C16H26N4O3/c21-11-15(22)10-19-5-2-6-20-14(9-19)7-13(18-20)8-17-16(23)12-3-1-4-12/h7,12,15,21-22H,1-6,8-11H2,(H,17,23)
• InChIKey: ZUVNEAYZXYOGBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748362
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8241172
• LogD (pH = 7.4): -1.2253561
• Log P: -0.9190466
• 摩尔折射率: 97.928 cm^3
• 极化性: 33.54704 Å^3
• 极化表面积: 90.62 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: 3
• Log P: -1.7
• LOG S: -1.41
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 6