{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}[(2-methoxyphenyl)methyl]propylamine

• ChemBase编号: 405211
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(Cc1ccccc1OC)Cc1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C21H32N4O2/c1-5-10-24(15-18-8-6-7-9-20(18)26-4)16-19-17(2)22-23(3)21(19)25-11-13-27-14-12-25/h6-9H,5,10-16H2,1-4H3
• InChIKey: DCZLIAOSOAJZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}[(2-methoxyphenyl)methyl]propylamine
• IUPAC传统名: {[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]methyl}[(2-methoxyphenyl)methyl]propylamine
• 别名: N-[(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)methyl]-N-(2-methoxybenzyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8676799
• LogD (pH = 7.4): 2.5223217
• Log P: 2.8988395
• 摩尔折射率: 121.2004 cm^3
• 极化性: 41.96122 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.59
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8