6-{2-[3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 436111
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1cc2NC(=O)COc2cc1)c1ccc(cc1)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C
• InChI: InChI=1S/C23H22N4O3/c1-14-2-5-16(6-3-14)23-17-12-27(9-8-18(17)25-26-23)22(29)11-15-4-7-20-19(10-15)24-21(28)13-30-20/h2-7,10H,8-9,11-13H2,1H3,(H,24,28)(H,25,26)
• InChIKey: SPPSEDFHOOFSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-{2-[3-(4-methylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{2-[3-(4-methylphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.592635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3390124
• LogD (pH = 7.4): 2.3390863
• Log P: 2.3391142
• 摩尔折射率: 115.1512 cm^3
• 极化性: 43.9451 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 3.58
• LOG S: -5.19
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3