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

• ChemBase编号: 567462
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC(N2CCOCC2)c2ccncc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C21H27N7O/c1-4-23-15-18-14-19(25-28(18)8-1)21-24-7-9-27(21)16-20(17-2-5-22-6-3-17)26-10-12-29-13-11-26/h2-3,5-7,9,14,20,23H,1,4,8,10-13,15-16H2
• InChIKey: BNVLHXODUUHPKW-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)-1-(pyridin-4-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)-1-(pyridin-4-yl)ethyl]morpholine
• 别名: 2-{1-[2-(4-morpholinyl)-2-(4-pyridinyl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4437017
• LogD (pH = 7.4): -0.8517042
• Log P: 0.65042907
• 摩尔折射率: 132.7839 cm^3
• 极化性: 43.457977 Å^3
• 极化表面积: 73.03 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: 6
• 质子供体: 1
• Log P: -1.36
• LOG S: 0.09
• 极化表面积: 73.03 Å^2
• 可自由旋转的化学键: 5