N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 720633
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(oc1C)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CC1CCCC1)C
• InChI: InChI=1S/C26H33N5O3/c1-4-9-19-15-23(31(3)30-19)25(33)27-16-22-17(2)34-26(29-22)20-12-7-8-13-21(20)28-24(32)14-18-10-5-6-11-18/h7-8,12-13,15,18H,4-6,9-11,14,16H2,1-3H3,(H,27,33)(H,28,32)
• InChIKey: QQNOSKARJDPXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.720927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7392163
• LogD (pH = 7.4): 3.7393084
• Log P: 3.7393115
• 摩尔折射率: 153.7238 cm^3
• 极化性: 50.003117 Å^3
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.08
• LOG S: -8.14
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7