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

• ChemBase编号: 437105
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(nnn(c1)Cc1ccc(cc1)C)c1cnc(nc1)c1occc1
• Canonical SMILES: Cc1ccc(cc1)Cn1nnc(c1)c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H15N5O/c1-13-4-6-14(7-5-13)11-23-12-16(21-22-23)15-9-19-18(20-10-15)17-3-2-8-24-17/h2-10,12H,11H2,1H3
• InChIKey: GEYWPDRAQDGXPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5627408
• LogD (pH = 7.4): 3.5627415
• Log P: 3.5627415
• 摩尔折射率: 112.2027 cm^3
• 极化性: 35.720505 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.65
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4