N-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 520396
• 分子式: C22H20FN5O2S
• 平均质量: 437.4899032
• 单一同位素质量: 437.13217413
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccc(F)cc1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C22H20FN5O2S/c1-30-14-19-17(21(29)24-10-8-15-4-6-16(23)7-5-15)13-26-28(19)22-25-11-9-18(27-22)20-3-2-12-31-20/h2-7,9,11-13H,8,10,14H2,1H3,(H,24,29)
• InChIKey: QOSCWURJUCTPQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0377655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6504927
• LogD (pH = 7.4): 3.6504934
• Log P: 3.650494
• 摩尔折射率: 117.6878 cm^3
• 极化性: 44.7373 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.58
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7