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

• ChemBase编号: 520365
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(nn2c(c1)CN(C(=O)C(c1ccccc1)OC)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: COC(C(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H26N4O4/c1-28-19(16-6-3-2-4-7-16)21(27)24-8-5-9-25-17(15-24)14-18(22-25)20(26)23-10-12-29-13-11-23/h2-4,6-7,14,19H,5,8-13,15H2,1H3
• InChIKey: ZBQSGIRGVVFHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-methoxy-1-[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-phenylethanone
• 别名: 5-[methoxy(phenyl)acetyl]-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): 0.60548216
• LogD (pH = 7.4): 0.60548306
• Log P: 0.60548306
• 摩尔折射率: 118.9348 cm^3
• 极化性: 41.001747 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.24
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4