N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 520383
• 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)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H18N4O2/c1-20-6-7-21-17(20)14(11-19-21)16(22)18-10-12-4-5-15-13(9-12)3-2-8-23-15/h4-7,9,11H,2-3,8,10H2,1H3,(H,18,22)
• InChIKey: UXHZMWCGXVYXNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.253247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.210917
• LogD (pH = 7.4): 2.2109165
• Log P: 2.210917
• 摩尔折射率: 97.6128 cm^3
• 极化性: 32.426956 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: 2.3
• LOG S: -3.42
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3