1-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 585802
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1nn2c(c1)CN(CC2)C(=O)C
• InChI: InChI=1S/C20H24N4O4/c1-14(25)22-8-9-24-16(13-22)11-17(21-24)20(26)23-7-4-10-28-19-15(12-23)5-3-6-18(19)27-2/h3,5-6,11H,4,7-10,12-13H2,1-2H3
• InChIKey: IIDBGNZWGZNRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-[(5-acetyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29928038
• LogD (pH = 7.4): 0.29928127
• Log P: 0.2992813
• 摩尔折射率: 114.619 cm^3
• 极化性: 39.1409 Å^3

Provided by Chembridge

• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.57