N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 325217
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cnn2c1n(C)cc2)Cc1ccco1)CO
• InChI: InChI=1S/C16H20N4O3/c1-3-12(11-21)19(10-13-5-4-8-23-13)16(22)14-9-17-20-7-6-18(2)15(14)20/h4-9,12,21H,3,10-11H2,1-2H3
• InChIKey: BOWWOJHHDOUKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.417049
• LogD (pH = 7.4): 1.4170493
• Log P: 1.4170493
• 摩尔折射率: 95.7617 cm^3
• 极化性: 31.925135 Å^3
• 极化表面积: 75.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.6
• 极化表面积: 75.91 Å^2
• 可自由旋转的化学键: 6