1-[(diethylcarbamoyl)methyl]-N-[(3-phenylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 489411
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCc1cc(c2ccccc2)ccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCc1cccc(c1)c1ccccc1)CC
• InChI: InChI=1S/C22H25N5O2/c1-3-26(4-2)21(28)16-27-15-20(24-25-27)22(29)23-14-17-9-8-12-19(13-17)18-10-6-5-7-11-18/h5-13,15H,3-4,14,16H2,1-2H3,(H,23,29)
• InChIKey: XHDGGZYZLAGGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-[(3-phenylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-[(3-phenylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(3-biphenylylmethyl)-1-[2-(diethylamino)-2-oxoethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.68089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6841035
• LogD (pH = 7.4): 2.6840837
• Log P: 2.684104
• 摩尔折射率: 123.8677 cm^3
• 极化性: 43.735313 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.14
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6