N-[(2,4-difluorophenyl)methyl]-5-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 535605
• 分子式: C21H17F2N5O2
• 平均质量: 409.3887864
• 单一同位素质量: 409.13503125
• SMILES: n1(c(c(cn1)C(=O)NCc1c(cc(cc1)F)F)C)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C21H17F2N5O2/c1-12-3-6-19(30-12)18-7-8-24-21(27-18)28-13(2)16(11-26-28)20(29)25-10-14-4-5-15(22)9-17(14)23/h3-9,11H,10H2,1-2H3,(H,25,29)
• InChIKey: PERMIMOGKXVGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-5-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-5-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-(2,4-difluorobenzyl)-5-methyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.468659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3909693
• LogD (pH = 7.4): 3.3909779
• Log P: 3.3909783
• 摩尔折射率: 107.505 cm^3
• 极化性: 39.967014 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.93
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5