5-acetyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 367634
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: n1(ncc(c1)CN(C(=O)c1sc(cc1)C(=O)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C19H19N3O3S/c1-13(23)17-7-8-18(26-17)19(24)21(2)11-14-10-20-22(12-14)15-5-4-6-16(9-15)25-3/h4-10,12H,11H2,1-3H3
• InChIKey: LBZPSWFPRNCXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylthiophene-2-carboxamide
• 别名: 5-acetyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.686556
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5267956
• LogD (pH = 7.4): 2.5268264
• Log P: 2.5268269
• 摩尔折射率: 101.4441 cm^3
• 极化性: 38.46432 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.32
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6