[(4-methoxyphenyl)methyl](methyl)({3-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amine

• ChemBase编号: 646684
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(nn(c1)CCN1CCOCC1)C)CN(Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CN(Cc1cn(nc1C)CCN1CCOCC1)C
• InChI: InChI=1S/C20H30N4O2/c1-17-19(15-22(2)14-18-4-6-20(25-3)7-5-18)16-24(21-17)9-8-23-10-12-26-13-11-23/h4-7,16H,8-15H2,1-3H3
• InChIKey: MYRKDCVBKQMROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxyphenyl)methyl](methyl)({3-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amine
• IUPAC传统名: [(4-methoxyphenyl)methyl](methyl)({3-methyl-1-[2-(morpholin-4-yl)ethyl]pyrazol-4-yl}methyl)amine
• 别名: (4-methoxybenzyl)methyl{[3-methyl-1-(2-morpholin-4-ylethyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.548986
• LogD (pH = 7.4): 1.2045243
• Log P: 1.8408188
• 摩尔折射率: 116.265 cm^3
• 极化性: 40.512844 Å^3
• 极化表面积: 42.76 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.56
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8