3-cyclohexyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 515834
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12n(c(cn1)CNC(=O)c1c(n[nH]c1)C1CCCCC1)cccc2C
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H23N5O/c1-13-6-5-9-24-15(10-20-18(13)24)11-21-19(25)16-12-22-23-17(16)14-7-3-2-4-8-14/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: VYLOHVJMMSSELA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.306493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7780306
• LogD (pH = 7.4): 2.4962606
• Log P: 2.5408177
• 摩尔折射率: 98.9239 cm^3
• 极化性: 36.37243 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 3.58
• LOG S: -4.72
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4