2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 380364
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)Cn1nc(nc1C)C)Cc1ccncc1)C
• InChI: InChI=1S/C23H29N5O2/c1-17(2)16-30-22-7-5-20(6-8-22)13-27(14-21-9-11-24-12-10-21)23(29)15-28-19(4)25-18(3)26-28/h5-12,17H,13-16H2,1-4H3
• InChIKey: HNCDOWFWPIGZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7310262
• LogD (pH = 7.4): 2.8406827
• Log P: 2.842324
• 摩尔折射率: 128.1765 cm^3
• 极化性: 44.677513 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.42
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8