3-[1-tert-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

• ChemBase编号: 317110
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nn(c(n1)CCC(=O)N(C)C)C(C)(C)C)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N(C)C)CCc1nc(nn1C(C)(C)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N5O/c1-19(2,3)24-16(10-11-17(25)23(4)5)21-18(22-24)14-12-20-15-9-7-6-8-13(14)15/h6-9,12,20H,10-11H2,1-5H3
• InChIKey: UCGXGCGALVUHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-tert-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[2-tert-butyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]-N,N-dimethylpropanamide
• 别名: 3-[1-tert-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.24252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7454057
• LogD (pH = 7.4): 2.7454135
• Log P: 2.745414
• 摩尔折射率: 121.3883 cm^3
• 极化性: 39.460205 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.67
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5