6-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 680985
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c12n(nc(c1)C)CCCN(C2)CC1(O)CNCCOC1
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)CC1(O)CNCCOC1
• InChI: InChI=1S/C14H24N4O2/c1-12-7-13-8-17(4-2-5-18(13)16-12)10-14(19)9-15-3-6-20-11-14/h7,15,19H,2-6,8-11H2,1H3
• InChIKey: CIYAZKIUNBLTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1,4-oxazepan-6-ol
• 别名: 6-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.29197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.342268
• LogD (pH = 7.4): -2.9229445
• Log P: -1.0071614
• 摩尔折射率: 88.5205 cm^3
• 极化性: 30.148525 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: 0.55
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 2