N-cyclopropyl-5-[(isoquinolin-5-yloxy)methyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 502249
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1noc(c1)COc1c2c(cncc2)ccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C24H25N5O3/c1-15-21(16(2)28(3)26-15)13-29(18-7-8-18)24(30)22-11-19(32-27-22)14-31-23-6-4-5-17-12-25-10-9-20(17)23/h4-6,9-12,18H,7-8,13-14H2,1-3H3
• InChIKey: OUDNABOPIZMXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(isoquinolin-5-yloxy)methyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(isoquinolin-5-yloxy)methyl]-N-[(trimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-cyclopropyl-5-[(5-isoquinolinyloxy)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.185057
• LogD (pH = 7.4): 2.228484
• Log P: 2.2290704
• 摩尔折射率: 131.7148 cm^3
• 极化性: 46.1957 Å^3
• 极化表面积: 86.28 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: 0
• Log P: 1.94
• LOG S: -5.32
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7