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

• ChemBase编号: 625162
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: c1(nnn(c1)CCN1CCN(Cc2c(OCC)cccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CCOc1ccccc1CN1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H32N6O2/c1-4-29-20-8-6-5-7-18(20)15-26-11-9-25(10-12-26)13-14-27-16-19(23-24-27)21(28)22-17(2)3/h5-8,16-17H,4,9-15H2,1-3H3,(H,22,28)
• InChIKey: NGSHDAFPYMQONX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.848052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14430918
• LogD (pH = 7.4): 1.5629635
• Log P: 2.0431535
• 摩尔折射率: 125.9825 cm^3
• 极化性: 43.71713 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: 2.3
• LOG S: -2.45
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6