1-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 503931
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(nn2c(c1)CN(C(=O)CN1CCCCC1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1)CN1CCCCC1
• InChI: InChI=1S/C19H29N5O3/c25-18(15-21-5-2-1-3-6-21)23-7-4-8-24-16(14-23)13-17(20-24)19(26)22-9-11-27-12-10-22/h13H,1-12,14-15H2
• InChIKey: ADGXRUIAINIWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(piperidin-1-yl)ethanone
• 别名: 2-(morpholin-4-ylcarbonyl)-5-(piperidin-1-ylacetyl)-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: 0
• LogD (pH = 5.5): -2.5295105
• LogD (pH = 7.4): -0.84543043
• Log P: -0.41496018
• 摩尔折射率: 113.6945 cm^3
• 极化性: 38.88943 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.1
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3