1-{2-[(3,5-dimethylphenyl)formamido]ethyl}-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 456380
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(cc(c1)C)C)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)NCCn1nnc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-14-9-15(2)11-16(10-14)19(27)22-7-8-26-13-18(24-25-26)20(28)23-12-17-5-3-4-6-21-17/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: BYRGHEIZEFADKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,5-dimethylphenyl)formamido]ethyl}-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[(3,5-dimethylphenyl)formamido]ethyl}-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(3,5-dimethylbenzoyl)amino]ethyl}-N-(2-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.577384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9535799
• LogD (pH = 7.4): 1.9712925
• Log P: 1.9715493
• 摩尔折射率: 117.0015 cm^3
• 极化性: 39.299694 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -5.94
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7