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

• ChemBase编号: 471203
• 分子式: C21H17F2N5O2S
• 平均质量: 441.4537864
• 单一同位素质量: 441.10710225
• SMILES: n1(c(c(cn1)C(=O)NCc1cc(c(cc1)F)F)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H17F2N5O2S/c1-30-12-18-14(20(29)25-10-13-4-5-15(22)16(23)9-13)11-26-28(18)21-24-7-6-17(27-21)19-3-2-8-31-19/h2-9,11H,10,12H2,1H3,(H,25,29)
• InChIKey: KPZFEYBZKSYLIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.989711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5045333
• LogD (pH = 7.4): 3.504534
• Log P: 3.504535
• 摩尔折射率: 113.1492 cm^3
• 极化性: 42.62195 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: 3.18
• LOG S: -6.45
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6