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

• ChemBase编号: 720667
• 分子式: C27H21FN6O
• 平均质量: 464.4936432
• 单一同位素质量: 464.17608754
• SMILES: n1(c(c(C(=O)NC(c2ccncc2)c2ccccc2)cn1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: Fc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C27H21FN6O/c1-18-22(26(35)33-25(19-7-3-2-4-8-19)20-11-14-29-15-12-20)17-31-34(18)27-30-16-13-24(32-27)21-9-5-6-10-23(21)28/h2-17,25H,1H3,(H,33,35)
• InChIKey: FUIMPHCSGVJJHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.595741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4487453
• LogD (pH = 7.4): 4.5534735
• Log P: 4.555036
• 摩尔折射率: 131.8739 cm^3
• 极化性: 50.28614 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -7.09
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6