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

• ChemBase编号: 393798
• 分子式: C28H23FN6O
• 平均质量: 478.5202232
• 单一同位素质量: 478.19173761
• SMILES: n1(c(c(C(=O)NC(c2ccc(cc2)C)c2ccncc2)cn1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C28H23FN6O/c1-18-7-9-20(10-8-18)26(21-11-14-30-15-12-21)34-27(36)23-17-32-35(19(23)2)28-31-16-13-25(33-28)22-5-3-4-6-24(22)29/h3-17,26H,1-2H3,(H,34,36)
• InChIKey: LSMXFUNQJPIHMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.611871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.962167
• LogD (pH = 7.4): 5.0668945
• Log P: 5.0684576
• 摩尔折射率: 136.9151 cm^3
• 极化性: 52.050728 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.06
• LOG S: -7.66
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6