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

• ChemBase编号: 656166
• 分子式: C23H20F3N5O2S
• 平均质量: 487.4974096
• 单一同位素质量: 487.12898057
• SMILES: n1(c(c(cn1)C(=O)NCc1cc(c(c(c1)F)F)F)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C23H20F3N5O2S/c1-12-6-15(13(2)34-12)19-4-5-27-23(30-19)31-20(11-33-3)16(10-29-31)22(32)28-9-14-7-17(24)21(26)18(25)8-14/h4-8,10H,9,11H2,1-3H3,(H,28,32)
• InChIKey: AQUWBVQAWLZGJM-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-[(3,4,5-trifluorophenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-(3,4,5-trifluorobenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.962985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9422507
• LogD (pH = 7.4): 4.942251
• Log P: 4.942252
• 摩尔折射率: 123.6941 cm^3
• 极化性: 45.866207 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -7.54
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6