1-methyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 450991
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H18N6O/c1-22-9-10-24-18(22)16(12-21-24)17(25)19-11-14-5-2-3-6-15(14)13-23-8-4-7-20-23/h2-10,12H,11,13H2,1H3,(H,19,25)
• InChIKey: IOWKUGBVRHHQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.219212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.036341
• LogD (pH = 7.4): 2.0364623
• Log P: 2.0364645
• 摩尔折射率: 116.755 cm^3
• 极化性: 35.187775 Å^3
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.06
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5