2-{3-[(4-methoxyphenyl)methyl]-5-{[4-(propan-2-yl)morpholin-2-yl]methyl}-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 632698
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1c(n(nc1Cc1ccc(cc1)OC)CCO)CC1CN(C(C)C)CCO1
• Canonical SMILES: OCCn1nc(nc1CC1OCCN(C1)C(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H30N4O3/c1-15(2)23-9-11-27-18(14-23)13-20-21-19(22-24(20)8-10-25)12-16-4-6-17(26-3)7-5-16/h4-7,15,18,25H,8-14H2,1-3H3
• InChIKey: PMCNGONKIWIAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-methoxyphenyl)methyl]-5-{[4-(propan-2-yl)morpholin-2-yl]methyl}-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(4-isopropylmorpholin-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[(4-isopropylmorpholin-2-yl)methyl]-3-(4-methoxybenzyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.387419
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31779996
• LogD (pH = 7.4): 1.745759
• Log P: 1.9207889
• 摩尔折射率: 116.7185 cm^3
• 极化性: 40.497105 Å^3
• 极化表面积: 72.64 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.97
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8