[(5-tert-butyl-1H-pyrazol-3-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 457815
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: c1([nH]nc(c1)CN(Cc1c(ccs1)C)Cc1ncccc1)C(C)(C)C
• Canonical SMILES: Cc1ccsc1CN(Cc1n[nH]c(c1)C(C)(C)C)Cc1ccccn1
• InChI: InChI=1S/C20H26N4S/c1-15-8-10-25-18(15)14-24(12-16-7-5-6-9-21-16)13-17-11-19(23-22-17)20(2,3)4/h5-11H,12-14H2,1-4H3,(H,22,23)
• InChIKey: RZUZWBFMFZQUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.914783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.996633
• LogD (pH = 7.4): 4.4924135
• Log P: 4.5044045
• 摩尔折射率: 104.7865 cm^3
• 极化性: 40.16837 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.94
• LOG S: -2.84
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7