[(5-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-2-ethylfuran-3-yl)methyl]diethylamine

• ChemBase编号: 822874
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n12c(sc(n1)c1oc(c(c1)CN(CC)CC)CC)nnc2C1CC1
• Canonical SMILES: CCN(Cc1cc(oc1CC)c1nn2c(s1)nnc2C1CC1)CC
• InChI: InChI=1S/C17H23N5OS/c1-4-13-12(10-21(5-2)6-3)9-14(23-13)16-20-22-15(11-7-8-11)18-19-17(22)24-16/h9,11H,4-8,10H2,1-3H3
• InChIKey: XYSYTIBNEDGSNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-2-ethylfuran-3-yl)methyl]diethylamine
• IUPAC传统名: [(5-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-2-ethylfuran-3-yl)methyl]diethylamine
• 别名: N-{[5-(3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-ethyl-3-furyl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0054788543
• LogD (pH = 7.4): 1.6159135
• Log P: 3.1872199
• 摩尔折射率: 128.8713 cm^3
• 极化性: 36.460407 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.32
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 7