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

• ChemBase编号: 579402
• 分子式: C23H21F2N5O2S
• 平均质量: 469.5069464
• 单一同位素质量: 469.13840238
• SMILES: n1(c(c(cn1)C(=O)NCc1c(c(F)ccc1)F)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C23H21F2N5O2S/c1-13-9-16(14(2)33-13)19-7-8-26-23(29-19)30-20(12-32-3)17(11-28-30)22(31)27-10-15-5-4-6-18(24)21(15)25/h4-9,11H,10,12H2,1-3H3,(H,27,31)
• InChIKey: RIMAHOAVRPJNQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.889349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7995486
• LogD (pH = 7.4): 4.799549
• Log P: 4.7995505
• 摩尔折射率: 123.4777 cm^3
• 极化性: 46.118725 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: 3.67
• LOG S: -7.87
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6