2-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]formamido}acetamide

• ChemBase编号: 344806
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1(nnc(c1)C(=O)NCC(=O)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)CNC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H17N5O2/c19-16(24)11-20-18(25)15-12-23(22-21-15)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,17H,11H2,(H2,19,24)(H,20,25)
• InChIKey: QJLQPUFHNFJBBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]formamido}acetamide
• IUPAC传统名: 2-{[1-(diphenylmethyl)-1,2,3-triazol-4-yl]formamido}acetamide
• 别名: N-(2-amino-2-oxoethyl)-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.651394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6601503
• LogD (pH = 7.4): 1.6601292
• Log P: 1.6601508
• 摩尔折射率: 103.7237 cm^3
• 极化性: 34.947975 Å^3
• 极化表面积: 102.9 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: 2
• Log P: 1.04
• LOG S: -2.53
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6