[(4-methanesulfonylmorpholin-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 501287
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: S(=O)(=O)(N1CC(OCC1)CNCc1c(nn(c1)CC=C)C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O3S/c1-4-5-17-10-13(12(2)16-17)8-15-9-14-11-18(6-7-21-14)22(3,19)20/h4,10,14-15H,1,5-9,11H2,2-3H3
• InChIKey: LYHGOUBGIWRZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylmorpholin-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(4-methanesulfonylmorpholin-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4091392
• LogD (pH = 7.4): -1.739491
• Log P: -0.596081
• 摩尔折射率: 96.5996 cm^3
• 极化性: 33.90819 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.31
• LOG S: -2.16
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6