1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 723458
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c12n(nc(c1)C)CCCN(C(=O)CC1NCCOC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C)CC1COCCN1
• InChI: InChI=1S/C14H22N4O2/c1-11-7-13-9-17(4-2-5-18(13)16-11)14(19)8-12-10-20-6-3-15-12/h7,12,15H,2-6,8-10H2,1H3
• InChIKey: GZSLAKZDZFEVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-(morpholin-3-yl)ethanone
• 别名: 2-methyl-5-(3-morpholinylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.193472
• LogD (pH = 7.4): -1.4761859
• Log P: -0.90406704
• 摩尔折射率: 86.7191 cm^3
• 极化性: 29.301655 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.7
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2