N-(2,5-dimethylphenyl)-3-({1-methyl-1H-pyrazolo[1,5-a]imidazol-7-yl}formamido)propanamide

• ChemBase编号: 646610
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H21N5O2/c1-12-4-5-13(2)15(10-12)21-16(24)6-7-19-17(25)14-11-20-23-9-8-22(3)18(14)23/h4-5,8-11H,6-7H2,1-3H3,(H,19,25)(H,21,24)
• InChIKey: HROIXEUAIZJTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-({1-methyl-1H-pyrazolo[1,5-a]imidazol-7-yl}formamido)propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-({1-methylpyrazolo[1,5-a]imidazol-7-yl}formamido)propanamide
• 别名: N-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.214516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3357985
• LogD (pH = 7.4): 2.3357983
• Log P: 2.3357987
• 摩尔折射率: 107.7701 cm^3
• 极化性: 35.450226 Å^3
• 极化表面积: 80.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.99
• 极化表面积: 80.43 Å^2
• 可自由旋转的化学键: 5