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

• ChemBase编号: 528777
• 分子式: C23H21FN6O2
• 平均质量: 432.4502432
• 单一同位素质量: 432.17100216
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)COC)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C23H21FN6O2/c1-32-15-21-18(22(31)26-12-8-16-6-10-25-11-7-16)14-28-30(21)23-27-13-9-20(29-23)17-4-2-3-5-19(17)24/h2-7,9-11,13-14H,8,12,15H2,1H3,(H,26,31)
• InChIKey: ZCRKBGBTLQNIIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0377655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5393772
• LogD (pH = 7.4): 2.6539366
• Log P: 2.6556737
• 摩尔折射率: 118.641 cm^3
• 极化性: 45.159996 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.51
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7