4-(3-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-1-methyl-1H-1,2,4-triazol-5-yl)morpholine

• ChemBase编号: 524716
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(n(nc1c1cn(nc1)Cc1ccc(cc1)OC)C)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1nn(c(n1)N1CCOCC1)C
• InChI: InChI=1S/C18H22N6O2/c1-22-18(23-7-9-26-10-8-23)20-17(21-22)15-11-19-24(13-15)12-14-3-5-16(25-2)6-4-14/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: IDGAGUNGOKSYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-1-methyl-1H-1,2,4-triazol-5-yl)morpholine
• IUPAC传统名: 4-(5-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}-2-methyl-1,2,4-triazol-3-yl)morpholine
• 别名: 4-{3-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]-1-methyl-1H-1,2,4-triazol-5-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4985366
• LogD (pH = 7.4): 2.4986093
• Log P: 2.4986103
• 摩尔折射率: 132.5022 cm^3
• 极化性: 37.45374 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.42
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5