[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 788458
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(ncnn1C)C(NCc1cc(c(OC(C)C)cc1)CC=C)CC
• Canonical SMILES: C=CCc1cc(CNC(c2ncnn2C)CC)ccc1OC(C)C
• InChI: InChI=1S/C19H28N4O/c1-6-8-16-11-15(9-10-18(16)24-14(3)4)12-20-17(7-2)19-21-13-22-23(19)5/h6,9-11,13-14,17,20H,1,7-8,12H2,2-5H3
• InChIKey: PHZOAITZNJBGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: {[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]methyl}[1-(2-methyl-1,2,4-triazol-3-yl)propyl]amine
• 别名: (3-allyl-4-isopropoxybenzyl)[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.159974
• LogD (pH = 7.4): 3.65567
• Log P: 3.8761437
• 摩尔折射率: 110.2589 cm^3
• 极化性: 37.985764 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.1
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9