N-{imidazo[1,2-a]pyridin-2-ylmethyl}-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 714237
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C18H16N6O/c1-13-15(11-21-24(13)16-6-2-4-8-19-16)18(25)20-10-14-12-23-9-5-3-7-17(23)22-14/h2-9,11-12H,10H2,1H3,(H,20,25)
• InChIKey: WYFSRHPPGQDSIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.44816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76620287
• LogD (pH = 7.4): 1.2878793
• Log P: 1.3019757
• 摩尔折射率: 95.6699 cm^3
• 极化性: 34.8376 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.64
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4