1-(diphenylmethyl)-N-[2-(methylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 670762
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nnc(c1)C(=O)NCCNC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CNCCNC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-20-12-13-21-19(25)17-14-24(23-22-17)18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,18,20H,12-13H2,1H3,(H,21,25)
• InChIKey: UNQSFTBQDNAQGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-[2-(methylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-[2-(methylamino)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-[2-(methylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5582347
• LogD (pH = 7.4): 0.47957596
• Log P: 2.6247065
• 摩尔折射率: 108.5413 cm^3
• 极化性: 37.094143 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.86
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7