3-[5-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 700903
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCCN(C2)CCO
• Canonical SMILES: OCCN1CCCn2c(C1)cc(n2)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C16H26N4O3/c21-9-6-18-4-1-5-20-15(13-18)12-14(17-20)2-3-16(22)19-7-10-23-11-8-19/h12,21H,1-11,13H2
• InChIKey: IRKPBTGJKYMQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[5-(2-hydroxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 2-[2-[3-(4-morpholinyl)-3-oxopropyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2344513
• LogD (pH = 7.4): -1.5648806
• Log P: -1.1610215
• 摩尔折射率: 98.7452 cm^3
• 极化性: 33.618748 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.52
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5