4-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]morpholine

• ChemBase编号: 565997
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCN1CCOCC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCN1CCOCC1
• InChI: InChI=1S/C16H24N6O/c1-2-17-13-14-12-15(19-22(14)4-1)16-18-3-5-21(16)7-6-20-8-10-23-11-9-20/h3,5,12,17H,1-2,4,6-11,13H2
• InChIKey: JMZZZGHFOVCSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]morpholine
• 别名: 2-{1-[2-(4-morpholinyl)ethyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.403505
• LogD (pH = 7.4): -1.494355
• Log P: 0.083861314
• 摩尔折射率: 110.658 cm^3
• 极化性: 34.76677 Å^3
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.46
• LOG S: -0.56
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 4