5-(1-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 700907
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(c(cc(c2)Cl)OC)OC(C)C)CCC1
• Canonical SMILES: COc1cc(Cl)cc(c1OC(C)C)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C18H25ClN4O2/c1-11(2)25-17-13(8-14(19)9-16(17)24-4)10-23-7-5-6-15(23)18-20-12(3)21-22-18/h8-9,11,15H,5-7,10H2,1-4H3,(H,20,21,22)
• InChIKey: OJBKYDMSLICPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-{1-[(5-chloro-2-isopropoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• 别名: 5-[1-(5-chloro-2-isopropoxy-3-methoxybenzyl)pyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.358428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2131107
• LogD (pH = 7.4): 3.407759
• Log P: 3.4558606
• 摩尔折射率: 100.2111 cm^3
• 极化性: 38.2118 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.15
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6