N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(diphenylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 324926
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1cc(no1)C(c1ccccc1)c1ccccc1)C
• Canonical SMILES: Cn1nc(c(c1)C(NC(=O)c1onc(c1)C(c1ccccc1)c1ccccc1)C)C
• InChI: InChI=1S/C24H24N4O2/c1-16(20-15-28(3)26-17(20)2)25-24(29)22-14-21(27-30-22)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,23H,1-3H3,(H,25,29)
• InChIKey: KFXSPSLUYOAKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(diphenylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(diphenylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(diphenylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.428875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6742086
• LogD (pH = 7.4): 3.6748428
• Log P: 3.6748874
• 摩尔折射率: 127.8618 cm^3
• 极化性: 43.697166 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -7.39
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6