5-amino-4-chloro-N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 374573
• 分子式: C14H15ClN6O
• 平均质量: 318.7615
• 单一同位素质量: 318.09958681
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCc1nc2n(c(cc(c2)C)C)c1
• Canonical SMILES: Cc1cc(C)n2c(c1)nc(c2)CNC(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C14H15ClN6O/c1-7-3-8(2)21-6-9(18-10(21)4-7)5-17-14(22)12-11(15)13(16)20-19-12/h3-4,6H,5H2,1-2H3,(H,17,22)(H3,16,19,20)
• InChIKey: MVVYVEVMSWDUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-[(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.387774
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.32054955
• LogD (pH = 7.4): 0.8863127
• Log P: 0.9072375
• 摩尔折射率: 86.2667 cm^3
• 极化性: 31.024145 Å^3
• 极化表面积: 101.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.52
• 极化表面积: 101.1 Å^2
• 可自由旋转的化学键: 3