2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N-methylpyridine-4-carboxamide

• ChemBase编号: 465051
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(c2cc(C(=O)NC)ccn2)CCC1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN5O/c1-23-21(28)15-8-9-24-19(11-15)27-10-2-3-16(13-27)20-18(12-25-26-20)14-4-6-17(22)7-5-14/h4-9,11-12,16H,2-3,10,13H2,1H3,(H,23,28)(H,25,26)
• InChIKey: XKEHHZXOFCEBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-N-methylpyridine-4-carboxamide
• 别名: 2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.016521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7195184
• LogD (pH = 7.4): 2.7804568
• Log P: 2.7812958
• 摩尔折射率: 108.2996 cm^3
• 极化性: 40.64185 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.59
• LOG S: -2.47
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4