N-(4-chloro-3-methylphenyl)-2-({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)acetamide

• ChemBase编号: 338036
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: n1c(n[nH]c1CCNCC(=O)Nc1cc(c(cc1)Cl)C)c1cnccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H19ClN6O/c1-12-9-14(4-5-15(12)19)22-17(26)11-21-8-6-16-23-18(25-24-16)13-3-2-7-20-10-13/h2-5,7,9-10,21H,6,8,11H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: DJLPJXYWUGYLKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-({2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}amino)acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-{[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 9.525093
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.10158669
• LogD (pH = 7.4): 1.8592173
• Log P: 2.541578
• 摩尔折射率: 113.656 cm^3
• 极化性: 38.870434 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.81
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7