N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 822712
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1cc(OC)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnn2c1n(C)cc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H22N4O3/c1-20-7-8-22-17(20)16(12-19-22)18(23)21(9-10-24-2)13-14-5-4-6-15(11-14)25-3/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: ZLJNFVPRPUOVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(3-methoxybenzyl)-N-(2-methoxyethyl)-1-methyl-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): 1.9031603
• LogD (pH = 7.4): 1.9031605
• Log P: 1.9031605
• 摩尔折射率: 105.6424 cm^3
• 极化性: 35.77408 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: 0.7
• LOG S: -2.29
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7