1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 762262
• 分子式: C21H19FN6O
• 平均质量: 390.4135632
• 单一同位素质量: 390.16043748
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCC(c2n3c(nn2)cccc3)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C21H19FN6O/c22-16-6-4-14(5-7-16)17-13-18(24-23-17)21(29)27-11-8-15(9-12-27)20-26-25-19-3-1-2-10-28(19)20/h1-7,10,13,15H,8-9,11-12H2,(H,23,24)
• InChIKey: XXAHHHFWTCZKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-(1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 9.403893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8895562
• LogD (pH = 7.4): 1.8856394
• Log P: 1.8898199
• 摩尔折射率: 109.8068 cm^3
• 极化性: 40.733364 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.23
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3