3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methylpropanamide

• ChemBase编号: 650490
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(nc(nc1C)C)CC(C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(Cn1nc(nc1C)C)C)C
• InChI: InChI=1S/C21H29N5O/c1-7-19-14(4)18-9-12(2)8-17(20(18)24-19)10-22-21(27)13(3)11-26-16(6)23-15(5)25-26/h8-9,13,24H,7,10-11H2,1-6H3,(H,22,27)
• InChIKey: WLFGHEZTZZCNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methylpropanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methylpropanamide
• 别名: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.631085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.581904
• LogD (pH = 7.4): 3.5828304
• Log P: 3.5828424
• 摩尔折射率: 120.7332 cm^3
• 极化性: 42.12309 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.15
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6