N-butyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide

• ChemBase编号: 845071
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(n[nH]c1CCC(=O)N(CC#Cc1ccccc1)CCCC)C
• Canonical SMILES: CCCCN(C(=O)CCc1[nH]nc(n1)C)CC#Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-3-4-14-23(15-8-11-17-9-6-5-7-10-17)19(24)13-12-18-20-16(2)21-22-18/h5-7,9-10H,3-4,12-15H2,1-2H3,(H,20,21,22)
• InChIKey: CJQVXWRVTYACIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• IUPAC传统名: N-butyl-3-(5-methyl-2H-1,2,4-triazol-3-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• 别名: N-butyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.288044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2121973
• LogD (pH = 7.4): 3.2069664
• Log P: 3.212394
• 摩尔折射率: 94.6116 cm^3
• 极化性: 36.12594 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9