5-(3-acetylphenoxymethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 500575
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)Cc1sccc1C
• InChI: InChI=1S/C20H21N3O3S/c1-13-7-8-27-19(13)11-23(3)20(25)18-10-16(21-22-18)12-26-17-6-4-5-15(9-17)14(2)24/h4-10H,11-12H2,1-3H3,(H,21,22)
• InChIKey: FGSHPWGHENBEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.081813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1564865
• LogD (pH = 7.4): 3.1556184
• Log P: 3.156499
• 摩尔折射率: 106.145 cm^3
• 极化性: 39.53381 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.54
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7