N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 314950
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C17H21N5O/c1-11-5-6-21-10-15(19-16(21)7-11)17(23)18-9-14(4)22-13(3)8-12(2)20-22/h5-8,10,14H,9H2,1-4H3,(H,18,23)
• InChIKey: YRJWQMKVVGTABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.658363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7025479
• LogD (pH = 7.4): 1.7101277
• Log P: 1.710225
• 摩尔折射率: 101.7331 cm^3
• 极化性: 33.34723 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.51
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4