1-(2-{4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 862139
• 分子式: C22H34N6O2
• 平均质量: 414.54436
• 单一同位素质量: 414.27432436
• SMILES: c1(nnn(c1)CCN1CCN(C(Cc2c(OC)cccc2)C)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccccc1CC(N1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C22H34N6O2/c1-17(2)23-22(29)20-16-28(25-24-20)14-11-26-9-12-27(13-10-26)18(3)15-19-7-5-6-8-21(19)30-4/h5-8,16-18H,9-15H2,1-4H3,(H,23,29)
• InChIKey: HSSOHTWBQNWZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(2-{4-[1-(2-methoxyphenyl)propan-2-yl]piperazin-1-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(2-{4-[2-(2-methoxyphenyl)-1-methylethyl]-1-piperazinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.848138
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31412306
• LogD (pH = 7.4): 1.458787
• Log P: 2.3915818
• 摩尔折射率: 130.4077 cm^3
• 极化性: 45.484074 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.7
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7