N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 456693
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H23N5O/c1-5-15-13(3)21-23(14(15)4)9-8-19-18(24)16-11-22-10-12(2)6-7-17(22)20-16/h6-7,10-11H,5,8-9H2,1-4H3,(H,19,24)
• InChIKey: PVYKIMAYLNCDCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.655089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.240032
• LogD (pH = 7.4): 2.2514925
• Log P: 2.25164
• 摩尔折射率: 106.9565 cm^3
• 极化性: 35.10741 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.16
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5