N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 622189
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C17H19N5O/c1-11-5-6-18-14(9-11)15(12-3-4-12)20-16(23)13-10-19-22-8-7-21(2)17(13)22/h5-10,12,15H,3-4H2,1-2H3,(H,20,23)
• InChIKey: DOMISXKYZRGGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.204635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.178023
• LogD (pH = 7.4): 2.2528355
• Log P: 2.2538855
• 摩尔折射率: 97.2884 cm^3
• 极化性: 32.688152 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.16
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4