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

• ChemBase编号: 470283
• 分子式: C19H18ClN5O2
• 平均质量: 383.83152
• 单一同位素质量: 383.11490252
• SMILES: c12c(n[nH]c1CCN(C(=O)Cn1nc(ccc1=O)Cl)C2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C19H18ClN5O2/c1-12-2-4-13(5-3-12)19-14-10-24(9-8-15(14)21-22-19)18(27)11-25-17(26)7-6-16(20)23-25/h2-7H,8-11H2,1H3,(H,21,22)
• InChIKey: NPLWPNXMAWZRRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.085104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7872831
• LogD (pH = 7.4): 1.7873831
• Log P: 1.7873844
• 摩尔折射率: 104.7446 cm^3
• 极化性: 39.714878 Å^3
• 极化表面积: 81.66 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: 1
• Log P: -0.18
• LOG S: -3.16
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3