1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase编号: 699966
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: C(=O)(c1c(cc(n2cnnc2)cc1)Cl)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Clc1cc(ccc1C(=O)N1CCCC(C1)c1ccn[nH]1)n1cnnc1
• InChI: InChI=1S/C17H17ClN6O/c18-15-8-13(24-10-20-21-11-24)3-4-14(15)17(25)23-7-1-2-12(9-23)16-5-6-19-22-16/h3-6,8,10-12H,1-2,7,9H2,(H,19,22)
• InChIKey: ZYRZXOQDGUTKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-(1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]-3-(2H-pyrazol-3-yl)piperidine
• 别名: 1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-(1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 13.548873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1366777
• LogD (pH = 7.4): 1.1369691
• Log P: 1.136973
• 摩尔折射率: 108.2279 cm^3
• 极化性: 36.16206 Å^3
• 极化表面积: 79.7 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: 1.31
• LOG S: -2.92
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3