2-[5-(azepan-4-yl)-1-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 505128
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCNCCC1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1C1CCNCCC1)CC(=O)N)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-25-14-5-4-12(18)9-13(14)23-17(11-3-2-7-20-8-6-11)21-16(22-23)10-15(19)24/h4-5,9,11,20H,2-3,6-8,10H2,1H3,(H2,19,24)
• InChIKey: NTDBQYUZEZLAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-4-yl)-1-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(azepan-4-yl)-1-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-azepan-4-yl-1-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.214556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4621344
• LogD (pH = 7.4): -0.8565413
• Log P: 1.8898537
• 摩尔折射率: 97.1258 cm^3
• 极化性: 37.58768 Å^3
• 极化表面积: 95.06 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.36
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5