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

• ChemBase编号: 706357
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCCn1nccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCCCn1cccn1
• InChI: InChI=1S/C20H19N5O3/c26-20(22-7-2-10-25-11-3-8-23-25)18-12-16(28-24-18)14-27-19-5-1-4-15-13-21-9-6-17(15)19/h1,3-6,8-9,11-13H,2,7,10,14H2,(H,22,26)
• InChIKey: XTILROOQRLVATO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.1798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3040272
• LogD (pH = 7.4): 1.3455373
• Log P: 1.3461059
• 摩尔折射率: 114.2075 cm^3
• 极化性: 39.804096 Å^3

Provided by Chembridge

• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.14