N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 556738
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(C1CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O3/c1-20-6-7-22-17(20)14(9-19-22)18(23)21(13-3-4-13)10-12-2-5-15-16(8-12)25-11-24-15/h2,5-9,13H,3-4,10-11H2,1H3
• InChIKey: GMQQNGNCYIKCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-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): 2.196605
• LogD (pH = 7.4): 2.1966052
• Log P: 2.1966052
• 摩尔折射率: 101.1138 cm^3
• 极化性: 34.31832 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.07
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4