[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 666896
• 分子式: C12H19N5S
• 平均质量: 265.37776
• 单一同位素质量: 265.13611663
• SMILES: n1c(c(sc1C)CNC(Cn1ncnc1)C)CC
• Canonical SMILES: CCc1nc(sc1CNC(Cn1cncn1)C)C
• InChI: InChI=1S/C12H19N5S/c1-4-11-12(18-10(3)16-11)5-14-9(2)6-17-8-13-7-15-17/h7-9,14H,4-6H2,1-3H3
• InChIKey: VJJJZWMEFJYSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl][1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4749753
• LogD (pH = 7.4): 0.23163548
• Log P: 1.2374339
• 摩尔折射率: 84.5429 cm^3
• 极化性: 27.810642 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.0
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6