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

• ChemBase编号: 843627
• 分子式: C26H28N6O
• 平均质量: 440.54012
• 单一同位素质量: 440.23245955
• SMILES: c1(nnn(c1)CCN(Cc1cc(c2c(C)cccc2)ccc1)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(Cc1cccc(c1)c1ccccc1C)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C26H28N6O/c1-20-6-3-4-9-24(20)23-8-5-7-22(16-23)18-31(2)14-15-32-19-25(29-30-32)26(33)28-17-21-10-12-27-13-11-21/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,28,33)
• InChIKey: CTOWZBFYKAFQEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.667331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9166893
• LogD (pH = 7.4): 2.7781549
• Log P: 3.890962
• 摩尔折射率: 142.1863 cm^3
• 极化性: 50.773212 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 3.49
• LOG S: -5.36
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9