N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 708019
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H19N5O/c24-18(21-17-12-19-16-7-1-2-10-23(16)17)15-6-3-5-14(11-15)13-22-9-4-8-20-22/h3-6,8-9,11-12H,1-2,7,10,13H2,(H,21,24)
• InChIKey: NNUPPLQOIAUKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(pyrazol-1-ylmethyl)benzamide
• 别名: 3-(1H-pyrazol-1-ylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.985395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5406224
• LogD (pH = 7.4): 2.1779065
• Log P: 2.206597
• 摩尔折射率: 104.1493 cm^3
• 极化性: 34.394474 Å^3
• 极化表面积: 64.74 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: 1.37
• LOG S: -2.71
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4