N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide

• ChemBase编号: 562571
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCc1nc2n(c1)cccc2)C
• Canonical SMILES: O=C(NCC(n1nc(cc1C)C)C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C18H23N5O/c1-13-10-14(2)23(21-13)15(3)11-19-18(24)8-7-16-12-22-9-5-4-6-17(22)20-16/h4-6,9-10,12,15H,7-8,11H2,1-3H3,(H,19,24)
• InChIKey: HMFFUMBSBXIWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-imidazo[1,2-a]pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.524018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36743587
• LogD (pH = 7.4): 1.082196
• Log P: 1.1096033
• 摩尔折射率: 105.2925 cm^3
• 极化性: 35.468277 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 1.73
• LOG S: -3.05
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6