N-{2-[4-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide

• ChemBase编号: 384250
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1nc(oc1C)c1c(NC(=O)c2cscc2)cccc1)C
• Canonical SMILES: CCn1nc(c(c1C)CN(Cc1nc(oc1C)c1ccccc1NC(=O)c1ccsc1)C)C
• InChI: InChI=1S/C25H29N5O2S/c1-6-30-17(3)21(16(2)28-30)13-29(5)14-23-18(4)32-25(27-23)20-9-7-8-10-22(20)26-24(31)19-11-12-33-15-19/h7-12,15H,6,13-14H2,1-5H3,(H,26,31)
• InChIKey: JZZHITQRZRFUPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• IUPAC传统名: N-{2-[4-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• 别名: N-[2-(4-{[[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.923112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5469165
• LogD (pH = 7.4): 3.7755055
• Log P: 3.8747368
• 摩尔折射率: 155.6843 cm^3
• 极化性: 50.199436 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 2.9
• LOG S: -5.49
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7