N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 510734
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: c1(n2c(nc1)cccc2)C(=O)Nc1n(ncc1C)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1ncc(c1NC(=O)c1cnc2n1cccc2)C
• InChI: InChI=1S/C19H16ClN5O/c1-13-10-22-25(12-14-6-2-3-7-15(14)20)18(13)23-19(26)16-11-21-17-8-4-5-9-24(16)17/h2-11H,12H2,1H3,(H,23,26)
• InChIKey: UZAIRDHYCFUHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.319458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.077308
• LogD (pH = 7.4): 3.1298048
• Log P: 3.1305256
• 摩尔折射率: 113.9627 cm^3
• 极化性: 37.71119 Å^3
• 极化表面积: 64.22 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: 3.07
• LOG S: -4.49
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4