1-[(3-methylphenyl)methyl]-5-[1-(pyrrolidin-1-yl)propan-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 423419
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1(c(ncn1)C(CN1CCCC1)C)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1ncnc1C(CN1CCCC1)C
• InChI: InChI=1S/C17H24N4/c1-14-6-5-7-16(10-14)12-21-17(18-13-19-21)15(2)11-20-8-3-4-9-20/h5-7,10,13,15H,3-4,8-9,11-12H2,1-2H3
• InChIKey: LIDKUXZENJEOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-5-[1-(pyrrolidin-1-yl)propan-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-5-[1-(pyrrolidin-1-yl)propan-2-yl]-1,2,4-triazole
• 别名: 1-(3-methylbenzyl)-5-(1-methyl-2-pyrrolidin-1-ylethyl)-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): -0.07522269
• LogD (pH = 7.4): 1.4913399
• Log P: 3.1528404
• 摩尔折射率: 98.4739 cm^3
• 极化性: 32.989532 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.83
• LOG S: -2.68
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5