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

• ChemBase编号: 645380
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccccc1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H25N5O2S/c1-16-13-19(17(2)32-16)21-10-12-26-24(28-21)29-22(15-31-3)20(14-27-29)23(30)25-11-9-18-7-5-4-6-8-18/h4-8,10,12-14H,9,11,15H2,1-3H3,(H,25,30)
• InChIKey: FRGYCYMQUYXGJZ-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-phenylethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-(2-phenylethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-(2-phenylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0377655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8028064
• LogD (pH = 7.4): 4.802807
• Log P: 4.802808
• 摩尔折射率: 127.7999 cm^3
• 极化性: 48.571175 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.95
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7