1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 723635
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(C(=O)N2CCC(Cc3n(cnn3)C)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H21FN6O/c1-25-12-22-23-17(25)9-13-5-7-26(8-6-13)19(27)16-11-21-24-18(16)14-3-2-4-15(20)10-14/h2-4,10-13H,5-9H2,1H3,(H,21,24)
• InChIKey: SECRETAGFQFQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.556697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4763544
• LogD (pH = 7.4): 1.4770101
• Log P: 1.4773226
• 摩尔折射率: 102.4775 cm^3
• 极化性: 38.131187 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.85
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4