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

• ChemBase编号: 837134
• 分子式: C12H19N5S
• 平均质量: 265.37776
• 单一同位素质量: 265.13611663
• SMILES: c1(c(n(nc1)CC)C)CN(Cc1c(nns1)C)C
• Canonical SMILES: CCn1ncc(c1C)CN(Cc1snnc1C)C
• InChI: InChI=1S/C12H19N5S/c1-5-17-10(3)11(6-13-17)7-16(4)8-12-9(2)14-15-18-12/h6H,5,7-8H2,1-4H3
• InChIKey: VXNJKLXOYVYJNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40909022
• LogD (pH = 7.4): 1.421022
• Log P: 1.4758922
• 摩尔折射率: 86.6886 cm^3
• 极化性: 27.844337 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 0.97
• LOG S: -0.95
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5