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

• ChemBase编号: 329903
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nc(oc1C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1cc(nn1C)C(C)C)C)C
• InChI: InChI=1S/C24H31N5O3/c1-14(2)10-22(30)26-18-9-7-8-17(11-18)24-27-20(16(5)32-24)13-25-23(31)21-12-19(15(3)4)28-29(21)6/h7-9,11-12,14-15H,10,13H2,1-6H3,(H,25,31)(H,26,30)
• InChIKey: FTTWUXADTRPQAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.68348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4122372
• LogD (pH = 7.4): 3.4123163
• Log P: 3.4123175
• 摩尔折射率: 146.2975 cm^3
• 极化性: 47.046185 Å^3
• 极化表面积: 102.05 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: 6
• 质子供体: 2
• Log P: 3.34
• LOG S: -7.74
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 6