methyl({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 477235
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1(ncc(c1)CN(Cc1sc(cc1)C1OCCC1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C21H25N3OS/c1-16-5-3-6-18(11-16)24-14-17(12-22-24)13-23(2)15-19-8-9-21(26-19)20-7-4-10-25-20/h3,5-6,8-9,11-12,14,20H,4,7,10,13,15H2,1-2H3
• InChIKey: KAKKSWGBMZJPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl({[1-(3-methylphenyl)pyrazol-4-yl]methyl}){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5809634
• LogD (pH = 7.4): 4.2394934
• Log P: 4.6250176
• 摩尔折射率: 108.0685 cm^3
• 极化性: 41.79675 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.15
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6