3-[3-(cyclopropylmethyl)-1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

• ChemBase编号: 394717
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(nn(c1CCC(=O)N(C)C)Cc1ccc(cc1)CC)CC1CC1
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1CCC(=O)N(C)C)CC1CC1
• InChI: InChI=1S/C20H28N4O/c1-4-15-5-9-17(10-6-15)14-24-19(11-12-20(25)23(2)3)21-18(22-24)13-16-7-8-16/h5-6,9-10,16H,4,7-8,11-14H2,1-3H3
• InChIKey: BJHQTZYYUWNHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(cyclopropylmethyl)-1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[5-(cyclopropylmethyl)-2-[(4-ethylphenyl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropanamide
• 别名: 3-[3-(cyclopropylmethyl)-1-(4-ethylbenzyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4201875
• LogD (pH = 7.4): 3.4202485
• Log P: 3.4202492
• 摩尔折射率: 111.9386 cm^3
• 极化性: 38.184303 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8