N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 600538
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1noc(c1)COc1c2c(cncc2)ccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C22H23N5O3/c1-14-9-16(3)27(25-14)12-15(2)24-22(28)20-10-18(30-26-20)13-29-21-6-4-5-17-11-23-8-7-19(17)21/h4-11,15H,12-13H2,1-3H3,(H,24,28)
• InChIKey: UFLHMNIXHSFZJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.285823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9887481
• LogD (pH = 7.4): 2.0330498
• Log P: 2.0336525
• 摩尔折射率: 123.5021 cm^3
• 极化性: 43.324924 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.72
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7