(2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine

• ChemBase编号: 517390
• 分子式: C17H28N4S
• 平均质量: 320.49602
• 单一同位素质量: 320.20346792
• SMILES: c1([nH]nc(c1)CN(Cc1cscc1)CCN(C)C)C(C)(C)C
• Canonical SMILES: CN(CCN(Cc1n[nH]c(c1)C(C)(C)C)Cc1cscc1)C
• InChI: InChI=1S/C17H28N4S/c1-17(2,3)16-10-15(18-19-16)12-21(8-7-20(4)5)11-14-6-9-22-13-14/h6,9-10,13H,7-8,11-12H2,1-5H3,(H,18,19)
• InChIKey: DJXVSQUMLRDEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 13.914928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.032444112
• LogD (pH = 7.4): 1.574327
• Log P: 3.2889154
• 摩尔折射率: 96.0468 cm^3
• 极化性: 36.765537 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.7
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8