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

• ChemBase编号: 316833
• 分子式: C22H34N6O3
• 平均质量: 430.54376
• 单一同位素质量: 430.26923898
• SMILES: c1(nnn(c1)CCN1CCN(Cc2c(c(c(cc2)OC)C)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H34N6O3/c1-16(2)23-22(29)19-15-28(25-24-19)13-12-26-8-10-27(11-9-26)14-18-6-7-20(30-4)17(3)21(18)31-5/h6-7,15-16H,8-14H2,1-5H3,(H,23,29)
• InChIKey: BELSQEGLDLLDNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.848047
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.0809324
• LogD (pH = 7.4): 1.6061158
• Log P: 2.0420957
• 摩尔折射率: 132.7383 cm^3
• 极化性: 46.17141 Å^3
• 极化表面积: 84.75 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: 8
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.72
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6