5-[1-(methoxymethyl)cyclopropyl]-3-[(2-methoxyphenyl)methyl]-1-propyl-1H-1,2,4-triazole

• ChemBase编号: 425702
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C2(CC2)COC)nc(nn1CCC)Cc1c(OC)cccc1
• Canonical SMILES: COCC1(CC1)c1nc(nn1CCC)Cc1ccccc1OC
• InChI: InChI=1S/C18H25N3O2/c1-4-11-21-17(18(9-10-18)13-22-2)19-16(20-21)12-14-7-5-6-8-15(14)23-3/h5-8H,4,9-13H2,1-3H3
• InChIKey: RMPUITYLULTJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(methoxymethyl)cyclopropyl]-3-[(2-methoxyphenyl)methyl]-1-propyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(methoxymethyl)cyclopropyl]-3-[(2-methoxyphenyl)methyl]-1-propyl-1,2,4-triazole
• 别名: 3-(2-methoxybenzyl)-5-[1-(methoxymethyl)cyclopropyl]-1-propyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.463411
• LogD (pH = 7.4): 3.463536
• Log P: 3.4635377
• 摩尔折射率: 102.0844 cm^3
• 极化性: 34.66036 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.56
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 8