4-[(6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyridin-3-yl)methyl]morpholine

• ChemBase编号: 763291
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)c1ncc(CN2CCOCC2)cc1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C21H24N4O2/c1-26-20-5-2-17(3-6-20)15-25-16-19(13-23-25)21-7-4-18(12-22-21)14-24-8-10-27-11-9-24/h2-7,12-13,16H,8-11,14-15H2,1H3
• InChIKey: UNKTYTFGPGLQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyridin-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(6-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}pyridin-3-yl)methyl]morpholine
• 别名: 4-({6-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]pyridin-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3152419
• LogD (pH = 7.4): 2.4329906
• Log P: 2.5062072
• 摩尔折射率: 116.2617 cm^3
• 极化性: 41.772976 Å^3
• 极化表面积: 52.41 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: 0
• Log P: 1.26
• LOG S: -1.93
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6