2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 506983
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C21H22FN5O/c1-13-5-6-17(20(23)28)21(25-13)27-9-7-14(8-10-27)19-18(12-24-26-19)15-3-2-4-16(22)11-15/h2-6,11-12,14H,7-10H2,1H3,(H2,23,28)(H,24,26)
• InChIKey: CKPIMTUTGPRXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-6-methylpyridine-3-carboxamide
• 别名: 2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.875726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0986943
• LogD (pH = 7.4): 2.6333928
• Log P: 2.647433
• 摩尔折射率: 108.0932 cm^3
• 极化性: 40.570515 Å^3
• 极化表面积: 87.9 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: 3.05
• LOG S: -4.57
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4