3-methoxy-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethylthiophene-2-carboxamide

• ChemBase编号: 451388
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)c(cc(s1)C)OC
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1sc(cc1OC)C)C
• InChI: InChI=1S/C19H21N3O3S/c1-13-8-17(25-4)18(26-13)19(23)21(2)11-14-10-20-22(12-14)15-6-5-7-16(9-15)24-3/h5-10,12H,11H2,1-4H3
• InChIKey: OYDDYXDJIHXLIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3248982
• LogD (pH = 7.4): 3.3249292
• Log P: 3.3249295
• 摩尔折射率: 102.7767 cm^3
• 极化性: 38.983017 Å^3
• 极化表面积: 56.59 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: 2.78
• LOG S: -4.28
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6