N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 779976
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H18N4O2/c1-20-7-8-21-17(20)14(10-19-21)16(22)18-11-15-13-5-3-2-4-12(13)6-9-23-15/h2-5,7-8,10,15H,6,9,11H2,1H3,(H,18,22)
• InChIKey: KEUVQINFBBMXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.217703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9368111
• LogD (pH = 7.4): 1.9368107
• Log P: 1.9368113
• 摩尔折射率: 97.2623 cm^3
• 极化性: 32.43932 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.82
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3