dimethyl[2-({[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine

• ChemBase编号: 790450
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: n1(nccc1)Cc1cc(CN(Cc2cscc2)CCN(C)C)ccc1
• Canonical SMILES: CN(CCN(Cc1cscc1)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C20H26N4S/c1-22(2)10-11-23(15-20-7-12-25-17-20)14-18-5-3-6-19(13-18)16-24-9-4-8-21-24/h3-9,12-13,17H,10-11,14-16H2,1-2H3
• InChIKey: UXGJBHFVVJQYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• IUPAC传统名: dimethyl[2-({[3-(pyrazol-1-ylmethyl)phenyl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• 别名: N,N-dimethyl-N'-[3-(1H-pyrazol-1-ylmethyl)benzyl]-N'-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22113727
• LogD (pH = 7.4): 1.8041395
• Log P: 3.5905354
• 摩尔折射率: 117.8542 cm^3
• 极化性: 40.843227 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.92
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9