1-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 379287
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(CC1OCCC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-22-9-10-24-19(22)18(14-21-24)20(25)23(15-17-8-5-12-26-17)11-13-27-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17H,5,8,11-13,15H2,1H3
• InChIKey: PRQXEECXBCIBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4459727
• LogD (pH = 7.4): 2.4459727
• Log P: 2.4459727
• 摩尔折射率: 112.33 cm^3
• 极化性: 38.730396 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.66
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7