[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 313905
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: n1c(cc([nH]1)CN(Cc1ncsc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1cscn1
• InChI: InChI=1S/C13H20N4S/c1-13(2,3)12-5-10(15-16-12)6-17(4)7-11-8-18-9-14-11/h5,8-9H,6-7H2,1-4H3,(H,15,16)
• InChIKey: FEHQXPLKFJJAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.423631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2083697
• LogD (pH = 7.4): 2.5283961
• Log P: 2.534472
• 摩尔折射率: 75.7583 cm^3
• 极化性: 28.835001 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.71
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5