1-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 737621
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-22-11-12-24-19(22)17(13-21-24)18(25)20-8-10-23-9-7-16(14-23)15-5-3-2-4-6-15/h2-6,11-13,16H,7-10,14H2,1H3,(H,20,25)
• InChIKey: RXOUJVGAWDVJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2405405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7018419
• LogD (pH = 7.4): 1.0639992
• Log P: 2.082877
• 摩尔折射率: 108.7531 cm^3
• 极化性: 36.948406 Å^3
• 极化表面积: 54.57 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: 1
• Log P: 1.06
• LOG S: -2.56
• 极化表面积: 54.57 Å^2
• 可自由旋转的化学键: 5