5-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 478492
• 分子式: C18H14ClN5O
• 平均质量: 351.78966
• 单一同位素质量: 351.08868777
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C1c2c(NC(=O)C1)cc1c(c2)cn[nH]1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C18H14ClN5O/c1-9-18(24-8-11(19)2-3-16(24)21-9)13-5-17(25)22-15-6-14-10(4-12(13)15)7-20-23-14/h2-4,6-8,13H,5H2,1H3,(H,20,23)(H,22,25)
• InChIKey: KFONBQKHCADGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC传统名: 5-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• 别名: 5-(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

理论计算性质

JChem

• Acid pKa: 11.99831
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.92231923
• LogD (pH = 7.4): 1.5999368
• Log P: 1.6242696
• 摩尔折射率: 98.0738 cm^3
• 极化性: 36.815815 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -5.18
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 1