{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

• ChemBase编号: 495981
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN(Cc1c(nns1)C)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C17H21N5S/c1-11-5-6-12(2)15(7-11)17-14(8-18-20-17)9-22(4)10-16-13(3)19-21-23-16/h5-8H,9-10H2,1-4H3,(H,18,20)
• InChIKey: NLAGYALQTNFCQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3235347
• LogD (pH = 7.4): 3.703331
• Log P: 3.8557653
• 摩尔折射率: 96.4209 cm^3
• 极化性: 36.940376 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: 3.81
• LOG S: -3.83
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5