3-{3-cyclopropyl-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}pyridine

• ChemBase编号: 705536
• 分子式: C18H18N4
• 平均质量: 290.36232
• 单一同位素质量: 290.1531466
• SMILES: n1c(n(nc1C1CC1)Cc1cc(ccc1)C)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1c1cccnc1)C1CC1
• InChI: InChI=1S/C18H18N4/c1-13-4-2-5-14(10-13)12-22-18(16-6-3-9-19-11-16)20-17(21-22)15-7-8-15/h2-6,9-11,15H,7-8,12H2,1H3
• InChIKey: KXMVKJJHIPNXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-cyclopropyl-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}pyridine
• IUPAC传统名: 3-{5-cyclopropyl-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl}pyridine
• 别名: 3-[3-cyclopropyl-1-(3-methylbenzyl)-1H-1,2,4-triazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9320126
• LogD (pH = 7.4): 3.9434288
• Log P: 3.9435768
• 摩尔折射率: 108.7576 cm^3
• 极化性: 33.480873 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.85
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4