N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 562386
• 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(c(c1)C)C)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C17H22N4O2/c1-11-10-14(17(23)20-12(11)2)16(22)18-7-3-9-21-15(6-8-19-21)13-4-5-13/h6,8,10,13H,3-5,7,9H2,1-2H3,(H,18,22)(H,20,23)
• InChIKey: LCANKFUVIAJIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37885466
• LogD (pH = 7.4): 0.37904426
• Log P: 0.37914374
• 摩尔折射率: 101.1405 cm^3
• 极化性: 33.32759 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6