N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 629144
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C18H19N5O3/c1-22-13-3-2-4-14(23-7-9-26-10-8-23)16(13)17(21-22)20-18(25)12-5-6-15(24)19-11-12/h2-6,11H,7-10H2,1H3,(H,19,24)(H,20,21,25)
• InChIKey: MQUNXOGRVIPHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.872218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81694305
• LogD (pH = 7.4): 0.81682307
• Log P: 0.8169565
• 摩尔折射率: 111.3695 cm^3
• 极化性: 37.12103 Å^3
• 极化表面积: 88.49 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: 0.05
• LOG S: -3.13
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 3