1-(diphenylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 704204
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C23H21N5O/c1-27(16-20-14-8-9-15-24-20)23(29)21-17-28(26-25-21)22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,17,22H,16H2,1H3
• InChIKey: GLMMNKNSGYBBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-methyl-N-(2-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7833726
• LogD (pH = 7.4): 3.800831
• Log P: 3.8010588
• 摩尔折射率: 122.6471 cm^3
• 极化性: 42.421223 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.08
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6