benzyl N-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-3-yl)carbamate

• ChemBase编号: 763861
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CC(NC(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)C(=O)c1cnn2c1n(C)cc2)OCc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-22-9-10-24-17(22)16(11-20-24)18(25)23-8-7-15(12-23)21-19(26)27-13-14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,21,26)
• InChIKey: BSRSQYLRLSTADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-3-yl)carbamate
• IUPAC传统名: benzyl N-(1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidin-3-yl)carbamate
• 别名: benzyl {1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]pyrrolidin-3-yl}carbamate

理论计算性质

JChem

• Acid pKa: 14.175519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6971629
• LogD (pH = 7.4): 1.697163
• Log P: 1.6971631
• 摩尔折射率: 109.7195 cm^3
• 极化性: 37.441254 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.38
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5