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

• ChemBase编号: 581956
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cc(c3oc(cc3)C)ccc2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C19H22N4O/c1-13-8-9-18(24-13)16-6-3-5-15(11-16)12-23-10-4-7-17(23)19-20-14(2)21-22-19/h3,5-6,8-9,11,17H,4,7,10,12H2,1-2H3,(H,20,21,22)
• InChIKey: LZJURDKOOSNUCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3716345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.013643
• LogD (pH = 7.4): 3.2381592
• Log P: 3.20962
• 摩尔折射率: 95.9893 cm^3
• 极化性: 37.205284 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.84
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4