N,1,6-trimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 783478
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H24N4O2/c1-13-8-9-19-15(10-13)20(26)16(11-24(19)2)21(27)25(3)12-18-14-6-4-5-7-17(14)22-23-18/h8-11H,4-7,12H2,1-3H3,(H,22,23)
• InChIKey: MKOFZTJSXCWDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,6-trimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N,1,6-trimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)quinoline-3-carboxamide
• 别名: N,1,6-trimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8532896
• LogD (pH = 7.4): 2.8534117
• Log P: 2.853413
• 摩尔折射率: 107.2761 cm^3
• 极化性: 39.289864 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.61
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3