N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 594019
• 分子式: C15H18ClN5O
• 平均质量: 319.78932
• 单一同位素质量: 319.1199879
• SMILES: c1(C(=O)Nc2c(N3C(C)CCCC3)ccc(c2)Cl)ncn[nH]1
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1ncn[nH]1)N1CCCCC1C
• InChI: InChI=1S/C15H18ClN5O/c1-10-4-2-3-7-21(10)13-6-5-11(16)8-12(13)19-15(22)14-17-9-18-20-14/h5-6,8-10H,2-4,7H2,1H3,(H,19,22)(H,17,18,20)
• InChIKey: HMGLTXZMFOZTJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.878094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8870423
• LogD (pH = 7.4): 1.762035
• Log P: 3.0393696
• 摩尔折射率: 89.7244 cm^3
• 极化性: 32.235416 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 4.03
• LOG S: -4.98
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3