[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

• ChemBase编号: 850015
• 分子式: C13H21N5S
• 平均质量: 279.40434
• 单一同位素质量: 279.1517667
• SMILES: c1(c(nns1)C)CN(Cc1n[nH]c(c1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C13H21N5S/c1-9-11(19-17-14-9)8-18(5)7-10-6-12(16-15-10)13(2,3)4/h6H,7-8H2,1-5H3,(H,15,16)
• InChIKey: GCSGHUMSAJGSOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.91505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9865016
• LogD (pH = 7.4): 2.3354888
• Log P: 2.3423762
• 摩尔折射率: 79.5955 cm^3
• 极化性: 29.759165 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.5
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5