4-[5-(cyclopentylmethyl)-3-methyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 836400
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: n1(c(nc(n1)C)CC1CCCC1)c1c(cncc1)C
• Canonical SMILES: Cc1nn(c(n1)CC1CCCC1)c1ccncc1C
• InChI: InChI=1S/C15H20N4/c1-11-10-16-8-7-14(11)19-15(17-12(2)18-19)9-13-5-3-4-6-13/h7-8,10,13H,3-6,9H2,1-2H3
• InChIKey: JDBBSWMRBPTXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(cyclopentylmethyl)-3-methyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC传统名: 4-[5-(cyclopentylmethyl)-3-methyl-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 4-[5-(cyclopentylmethyl)-3-methyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0613594
• LogD (pH = 7.4): 2.5682116
• Log P: 3.057959
• 摩尔折射率: 76.7195 cm^3
• 极化性: 29.39431 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 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: -3.49
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3