1-(2-{[(3-methylphenyl)methyl]amino}ethyl)-N-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 525447
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nnn(c1)CCNCc1cc(ccc1)C)C(=O)Nc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CNCCn1nnc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-15-6-5-7-16(12-15)13-20-10-11-24-14-18(22-23-24)19(25)21-17-8-3-2-4-9-17/h2-9,12,14,20H,10-11,13H2,1H3,(H,21,25)
• InChIKey: VGVJFVUSDRNLAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3-methylphenyl)methyl]amino}ethyl)-N-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{[(3-methylphenyl)methyl]amino}ethyl)-N-phenyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(3-methylbenzyl)amino]ethyl}-N-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.744678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33676872
• LogD (pH = 7.4): 1.8133882
• Log P: 3.3714561
• 摩尔折射率: 110.8581 cm^3
• 极化性: 37.207047 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: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.14
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7