3,5-dimethyl-1-{3-[2-(1-phenylethyl)-1H-imidazol-1-yl]propyl}-1H-1,2,4-triazole

• ChemBase编号: 819648
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1c(n(nc1C)CCCn1c(ncc1)C(c1ccccc1)C)C
• Canonical SMILES: CC(c1nccn1CCCn1nc(nc1C)C)c1ccccc1
• InChI: InChI=1S/C18H23N5/c1-14(17-8-5-4-6-9-17)18-19-10-13-22(18)11-7-12-23-16(3)20-15(2)21-23/h4-6,8-10,13-14H,7,11-12H2,1-3H3
• InChIKey: BIRJBKVIHKVBFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{3-[2-(1-phenylethyl)-1H-imidazol-1-yl]propyl}-1H-1,2,4-triazole
• IUPAC传统名: 3,5-dimethyl-1-{3-[2-(1-phenylethyl)imidazol-1-yl]propyl}-1,2,4-triazole
• 别名: 3,5-dimethyl-1-{3-[2-(1-phenylethyl)-1H-imidazol-1-yl]propyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9422168
• LogD (pH = 7.4): 2.8049045
• Log P: 2.891385
• 摩尔折射率: 103.7436 cm^3
• 极化性: 34.746376 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 1.95
• LOG S: -3.12
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6