5-(methoxymethyl)-N-[3-(methylsulfanyl)propyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 607848
• 分子式: C18H21N5O2S2
• 平均质量: 403.52164
• 单一同位素质量: 403.11366694
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCCSC
• InChI: InChI=1S/C18H21N5O2S2/c1-25-12-15-13(17(24)19-7-4-9-26-2)11-21-23(15)18-20-8-6-14(22-18)16-5-3-10-27-16/h3,5-6,8,10-11H,4,7,9,12H2,1-2H3,(H,19,24)
• InChIKey: PLRUAVQKLNDEBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.041916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5028927
• LogD (pH = 7.4): 2.5028934
• Log P: 2.5028942
• 摩尔折射率: 109.9411 cm^3
• 极化性: 42.22146 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.68
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7