4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]thiophene-2-carboxamide

• ChemBase编号: 686652
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1(c2c(c3cc(sc3)C(=O)N)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)c1csc(c1)C(=O)N
• InChI: InChI=1S/C17H17N3O2S/c1-10-6-11(2)20(19-10)15-8-13(22-3)4-5-14(15)12-7-16(17(18)21)23-9-12/h4-9H,1-3H3,(H2,18,21)
• InChIKey: HKSDFZSXCIDPJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]thiophene-2-carboxamide
• IUPAC传统名: 4-[2-(3,5-dimethylpyrazol-1-yl)-4-methoxyphenyl]thiophene-2-carboxamide
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.761391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6417775
• LogD (pH = 7.4): 2.6430554
• Log P: 2.6430717
• 摩尔折射率: 91.7286 cm^3
• 极化性: 35.893234 Å^3
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.99
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 4