{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(phenylsulfanyl)propyl]amine

• ChemBase编号: 335590
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN(CCCSc1ccccc1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1N1CCOCC1)C)CCCSc1ccccc1
• InChI: InChI=1S/C20H30N4OS/c1-17-19(20(23(3)21-17)24-11-13-25-14-12-24)16-22(2)10-7-15-26-18-8-5-4-6-9-18/h4-6,8-9H,7,10-16H2,1-3H3
• InChIKey: UVIUYPPBRLGRII-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}(methyl)[3-(phenylsulfanyl)propyl]amine
• IUPAC传统名: {[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]methyl}(methyl)[3-(phenylsulfanyl)propyl]amine
• 别名: N-[(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(phenylthio)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32500026
• LogD (pH = 7.4): 2.0955694
• Log P: 2.838827
• 摩尔折射率: 122.6145 cm^3
• 极化性: 42.494 Å^3
• 极化表面积: 33.53 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.76
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8