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

• ChemBase编号: 538871
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cn(nc1)Cc1ccccc1)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1cnn(c1)Cc1ccccc1)C)CC1CCCC1
• InChI: InChI=1S/C29H31N5O3/c1-20-26(17-30-28(36)23-16-31-34(19-23)18-22-11-3-2-4-12-22)33-29(37-20)24-13-7-8-14-25(24)32-27(35)15-21-9-5-6-10-21/h2-4,7-8,11-14,16,19,21H,5-6,9-10,15,17-18H2,1H3,(H,30,36)(H,32,35)
• InChIKey: KRACNFDLJSBVTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.59751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.267294
• LogD (pH = 7.4): 4.267306
• Log P: 4.2673087
• 摩尔折射率: 164.6395 cm^3
• 极化性: 54.14372 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: 3.52
• LOG S: -8.13
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 9