1-(2-{[(4-methoxy-2,3-dimethylphenyl)methyl](methyl)amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 674932
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(nnn(c1)CCN(Cc1c(c(c(cc1)OC)C)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN(CCn1nnc(c1)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C22H28N6O2/c1-16-17(2)21(30-4)6-5-19(16)14-27(3)11-12-28-15-20(25-26-28)22(29)24-13-18-7-9-23-10-8-18/h5-10,15H,11-14H2,1-4H3,(H,24,29)
• InChIKey: XOQVGWPADHZYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-methoxy-2,3-dimethylphenyl)methyl](methyl)amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{[(4-methoxy-2,3-dimethylphenyl)methyl](methyl)amino}ethyl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(4-methoxy-2,3-dimethylbenzyl)(methyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.667269
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2926022
• LogD (pH = 7.4): 1.5815512
• Log P: 2.5994866
• 摩尔折射率: 128.5545 cm^3
• 极化性: 44.091694 Å^3
• 极化表面积: 85.17 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: 2.22
• LOG S: -3.85
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8