1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 454008
• 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)NCc1nc(ccc1)C)COC)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C23H21FN6O2/c1-15-6-5-7-16(28-15)12-26-22(31)18-13-27-30(21(18)14-32-2)23-25-11-10-20(29-23)17-8-3-4-9-19(17)24/h3-11,13H,12,14H2,1-2H3,(H,26,31)
• InChIKey: WEBZYHKTNASOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.890125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4935052
• LogD (pH = 7.4): 2.578649
• Log P: 2.5798545
• 摩尔折射率: 117.9553 cm^3
• 极化性: 45.08387 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.87
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6