N-methyl-2-phenyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 614607
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(cn2c(nc(c2)c2ccccc2)cc1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)C
• InChI: InChI=1S/C22H23N5O/c1-3-7-18-12-19(25-24-18)14-26(2)22(28)17-10-11-21-23-20(15-27(21)13-17)16-8-5-4-6-9-16/h4-6,8-13,15H,3,7,14H2,1-2H3,(H,24,25)
• InChIKey: SYDJNNFUOGOOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-phenyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-methyl-2-phenyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-methyl-2-phenyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.399925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1795723
• LogD (pH = 7.4): 3.3644042
• Log P: 3.367399
• 摩尔折射率: 111.6249 cm^3
• 极化性: 42.611958 Å^3
• 极化表面积: 66.29 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: 2.83
• LOG S: -4.34
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6