{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 692101
• 分子式: C15H24N6OS
• 平均质量: 336.45566
• 单一同位素质量: 336.17323042
• SMILES: c1(ncc(s1)CN(Cc1n(cnn1)CCOC)C)N1CCCC1
• Canonical SMILES: COCCn1cnnc1CN(Cc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C15H24N6OS/c1-19(11-14-18-17-12-21(14)7-8-22-2)10-13-9-16-15(23-13)20-5-3-4-6-20/h9,12H,3-8,10-11H2,1-2H3
• InChIKey: BJTYTSDORWNMIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.38741532
• LogD (pH = 7.4): 0.7908151
• Log P: 0.79938453
• 摩尔折射率: 94.0869 cm^3
• 极化性: 34.629692 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -1.96
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8