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

• ChemBase编号: 758637
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n1(ncc(c1)CN(C(=O)c1sc(cc1)COC)C)c1cc(OC)ccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N(Cc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H21N3O3S/c1-21(19(23)18-8-7-17(26-18)13-24-2)11-14-10-20-22(12-14)15-5-4-6-16(9-15)25-3/h4-10,12H,11,13H2,1-3H3
• InChIKey: NZNXJQBCTBDHCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.844925
• LogD (pH = 7.4): 2.8449557
• Log P: 2.8449562
• 摩尔折射率: 102.6084 cm^3
• 极化性: 39.08177 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 1.78
• LOG S: -3.43
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7