4-[5-(1-phenoxypropan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase编号: 775810
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nn2c(c1)CN(C(COc1ccccc1)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1)COc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-17(16-28-19-6-3-2-4-7-19)24-8-5-9-25-18(15-24)14-20(22-25)21(26)23-10-12-27-13-11-23/h2-4,6-7,14,17H,5,8-13,15-16H2,1H3
• InChIKey: MAKNMYAXDZMNEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-phenoxypropan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(1-phenoxypropan-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• 别名: 5-(1-methyl-2-phenoxyethyl)-2-(morpholin-4-ylcarbonyl)-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): -0.095414005
• LogD (pH = 7.4): 1.4348085
• Log P: 1.6769055
• 摩尔折射率: 118.8233 cm^3
• 极化性: 41.195736 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 1.53
• LOG S: -3.31
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5