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

• ChemBase编号: 568200
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(nn(c1C1CNCC1)Cc1cc(ccc1)C)c1oc(cc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1C1CCNC1)c1ccc(o1)C
• InChI: InChI=1S/C19H22N4O/c1-13-4-3-5-15(10-13)12-23-19(16-8-9-20-11-16)21-18(22-23)17-7-6-14(2)24-17/h3-7,10,16,20H,8-9,11-12H2,1-2H3
• InChIKey: IHXPGLPLXVFFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-1-[(3-methylphenyl)methyl]-5-(pyrrolidin-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(5-methylfuran-2-yl)-1-[(3-methylphenyl)methyl]-5-(pyrrolidin-3-yl)-1,2,4-triazole
• 别名: 1-(3-methylbenzyl)-3-(5-methyl-2-furyl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.23

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05733123
• LogD (pH = 7.4): 0.5084437
• Log P: 3.4161978
• 摩尔折射率: 116.8583 cm^3
• 极化性: 36.37927 Å^3
• 极化表面积: 55.88 Å^2