N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 463952
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C19H21FN4O2/c1-23-7-8-24-18(23)16(12-22-24)17(25)21-13-19(5-9-26-10-6-19)14-3-2-4-15(20)11-14/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,21,25)
• InChIKey: GDYDOBJQOGZKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.245833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2359514
• LogD (pH = 7.4): 2.2359512
• Log P: 2.2359517
• 摩尔折射率: 106.6294 cm^3
• 极化性: 35.897247 Å^3
• 极化表面积: 60.56 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: 1.64
• LOG S: -3.19
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4