N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3,5-difluoropyridine-2-carboxamide

• ChemBase编号: 656823
• 分子式: C17H13ClF2N4O
• 平均质量: 362.7611264
• 单一同位素质量: 362.07459518
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)c1ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)Nc1c(C)cnn1Cc1ccccc1Cl
• InChI: InChI=1S/C17H13ClF2N4O/c1-10-7-22-24(9-11-4-2-3-5-13(11)18)16(10)23-17(25)15-14(20)6-12(19)8-21-15/h2-8H,9H2,1H3,(H,23,25)
• InChIKey: JXSOMDYZSLRZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3,5-difluoropyridine-2-carboxamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-3,5-difluoropyridine-2-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-3,5-difluoropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.802566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.877746
• LogD (pH = 7.4): 3.8776386
• Log P: 3.8778026
• 摩尔折射率: 102.1107 cm^3
• 极化性: 33.32112 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.98
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4