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

• ChemBase编号: 717103
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: n1(c(c(cn1)C(=O)NCc1c(OC)cccc1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C24H25N5O3S/c1-15-11-18(16(2)33-15)20-9-10-25-24(28-20)29-21(14-31-3)19(13-27-29)23(30)26-12-17-7-5-6-8-22(17)32-4/h5-11,13H,12,14H2,1-4H3,(H,26,30)
• InChIKey: MXZNEOUUMALJBS-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-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(2-methoxyphenyl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(2-methoxybenzyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.956328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.356474
• LogD (pH = 7.4): 4.3564744
• Log P: 4.3564754
• 摩尔折射率: 129.5081 cm^3
• 极化性: 49.25148 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.37
• LOG S: -6.49
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6