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

• ChemBase编号: 503877
• 分子式: C23H23N5O2S
• 平均质量: 433.52602
• 单一同位素质量: 433.157246
• SMILES: n1(c(c(cn1)C(=O)NCc1ccccc1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H23N5O2S/c1-15-11-18(16(2)31-15)20-9-10-24-23(27-20)28-21(14-30-3)19(13-26-28)22(29)25-12-17-7-5-4-6-8-17/h4-11,13H,12,14H2,1-3H3,(H,25,29)
• InChIKey: YKBVLZKASBZFDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.012064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.514145
• LogD (pH = 7.4): 4.514146
• Log P: 4.514147
• 摩尔折射率: 123.0449 cm^3
• 极化性: 46.72805 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: 3.46
• LOG S: -6.52
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6