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

• ChemBase编号: 638512
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccc(cc1)OC)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C25H27N5O3S/c1-16-13-20(17(2)34-16)22-10-12-27-25(29-22)30-23(15-32-3)21(14-28-30)24(31)26-11-9-18-5-7-19(33-4)8-6-18/h5-8,10,12-14H,9,11,15H2,1-4H3,(H,26,31)
• InChIKey: BVYNWGJZVVQBIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0377655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.645135
• LogD (pH = 7.4): 4.6451354
• Log P: 4.6451364
• 摩尔折射率: 134.2631 cm^3
• 极化性: 51.09276 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.8
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7