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

• ChemBase编号: 447808
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(oc1C)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1)C
• InChI: InChI=1S/C24H29N5O4/c1-4-8-16-13-20(29(3)28-16)22(30)25-14-19-15(2)33-24(27-19)17-9-5-6-10-18(17)26-23(31)21-11-7-12-32-21/h5-6,9-10,13,21H,4,7-8,11-12,14H2,1-3H3,(H,25,30)(H,26,31)
• InChIKey: QDIVSRHGBUWURM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.746424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3253133
• LogD (pH = 7.4): 2.325389
• Log P: 2.3254087
• 摩尔折射率: 146.2872 cm^3
• 极化性: 47.038292 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.23
• LOG S: -6.74
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 6