N,4,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 616615
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1c(C)cc([nH]c1=O)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H22N4O2/c1-10-8-11(2)18-16(22)15(10)17(23)21(3)9-14-12-6-4-5-7-13(12)19-20-14/h8H,4-7,9H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: IFMGIQPXTCWSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,4,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N,4,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.033914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0163121
• LogD (pH = 7.4): 1.0163345
• Log P: 1.0164254
• 摩尔折射率: 91.1278 cm^3
• 极化性: 33.249115 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.08
• LOG S: -2.42
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3