N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 865259
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: n1(c(c(cn1)C(=O)NCCc1cc(c(cc1)OC)OC)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H25N5O4S/c1-31-15-19-17(23(30)25-10-8-16-6-7-20(32-2)21(13-16)33-3)14-27-29(19)24-26-11-9-18(28-24)22-5-4-12-34-22/h4-7,9,11-14H,8,10,15H2,1-3H3,(H,25,30)
• InChIKey: ABZSDOSEUNGLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(methoxymethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037765
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1924481
• LogD (pH = 7.4): 3.1924489
• Log P: 3.1924498
• 摩尔折射率: 130.3978 cm^3
• 极化性: 50.112446 Å^3
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.01
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 7