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

• ChemBase编号: 667531
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN(Cc1c(ccs1)C)C
• Canonical SMILES: CN(Cc1sccc1C)Cc1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C17H26N4OS/c1-13-5-10-23-16(13)12-19(3)11-15-14(2)18-20(4)17(15)21-6-8-22-9-7-21/h5,10H,6-9,11-12H2,1-4H3
• InChIKey: SVTIXQBUVUJPJC-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-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29465047
• LogD (pH = 7.4): 2.034167
• Log P: 2.6034832
• 摩尔折射率: 107.3957 cm^3
• 极化性: 36.176205 Å^3
• 极化表面积: 33.53 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: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.2
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5