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

• ChemBase编号: 548796
• 分子式: C24H23FN6O2
• 平均质量: 446.4768232
• 单一同位素质量: 446.18665223
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)COC)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C24H23FN6O2/c1-33-16-22-19(23(32)27-11-4-5-17-8-12-26-13-9-17)15-29-31(22)24-28-14-10-21(30-24)18-6-2-3-7-20(18)25/h2-3,6-10,12-15H,4-5,11,16H2,1H3,(H,27,32)
• InChIKey: JCSNEQKCXNBLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(pyridin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-[3-(4-pyridinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.92
• 极化表面积: 94.82 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.042168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9835405
• LogD (pH = 7.4): 3.098498
• Log P: 3.1002424
• 摩尔折射率: 123.242 cm^3
• 极化性: 46.998543 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 9