3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 852216
• 分子式: C19H22FN7O
• 平均质量: 383.4226832
• 单一同位素质量: 383.18698658
• SMILES: n1c([nH]nc1CCC(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1)N
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H22FN7O/c20-14-5-3-12(4-6-14)15-10-22-25-18(15)13-2-1-9-27(11-13)17(28)8-7-16-23-19(21)26-24-16/h3-6,10,13H,1-2,7-9,11H2,(H,22,25)(H3,21,23,24,26)
• InChIKey: ZVJLHHQCMPREQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 3-(3-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7184105
• LogD (pH = 7.4): 1.7145638
• Log P: 1.7506028
• 摩尔折射率: 105.9078 cm^3
• 极化性: 39.622196 Å^3
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.38
• LOG S: -3.17
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 5