1-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 838923
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCC1OCCN(C1)CC(C)C
• Canonical SMILES: CC(CN1CCOC(C1)CCNC(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C17H27N5O2/c1-13(2)11-21-8-9-24-14(12-21)4-5-18-16(23)15-10-19-22-7-6-20(3)17(15)22/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3,(H,18,23)
• InChIKey: BCSOKBYSXAVCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[2-(4-isobutylmorpholin-2-yl)ethyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.21
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.1874194
• LogD (pH = 7.4): 0.5811704
• Log P: 1.3238322
• 摩尔折射率: 103.9998 cm^3
• 极化性: 35.509624 Å^3
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.256742
• 质子受体: 4