methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase编号: 852229
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: s1c(ccc1CN(CCCn1nccc1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCCO1)CCCn1cccn1
• InChI: InChI=1S/C17H25N3OS/c1-19(10-5-12-20-11-4-9-18-20)14-15-7-8-17(22-15)16-6-2-3-13-21-16/h4,7-9,11,16H,2-3,5-6,10,12-14H2,1H3
• InChIKey: JPVOANWUGQUGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[3-(pyrazol-1-yl)propyl]amine
• 别名: N-methyl-3-(1H-pyrazol-1-yl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.104105584
• LogD (pH = 7.4): 1.5390143
• Log P: 3.035414
• 摩尔折射率: 102.5118 cm^3
• 极化性: 35.202763 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.79
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7