2-[3-cyclopropyl-5-(3-methylphenoxymethyl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 740684
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1(nc(nc1COc1cc(ccc1)C)C1CC1)c1ncccc1
• Canonical SMILES: Cc1cccc(c1)OCc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C18H18N4O/c1-13-5-4-6-15(11-13)23-12-17-20-18(14-8-9-14)21-22(17)16-7-2-3-10-19-16/h2-7,10-11,14H,8-9,12H2,1H3
• InChIKey: RZNSGQOEIFHLFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.140457
• LogD (pH = 7.4): 4.1404862
• Log P: 4.1404867
• 摩尔折射率: 89.218 cm^3
• 极化性: 33.54469 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.17
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5