N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 347044
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cn(nc1)C)c1ncc(C(=O)NCCCc2c(onc2C)C)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H21N5O2/c1-12-16(13(2)25-22-12)5-4-8-19-18(24)14-6-7-17(20-9-14)15-10-21-23(3)11-15/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,24)
• InChIKey: LKVWPOPXHYDNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-6-(1-methyl-1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.828487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4436768
• LogD (pH = 7.4): 1.4440011
• Log P: 1.4440054
• 摩尔折射率: 106.6956 cm^3
• 极化性: 36.416176 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.83
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6