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

• ChemBase编号: 713895
• 分子式: C11H17N5OS
• 平均质量: 267.35058
• 单一同位素质量: 267.11538119
• SMILES: c1(n(cnn1)CCOC)CN(Cc1nccs1)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1nccs1)C
• InChI: InChI=1S/C11H17N5OS/c1-15(8-11-12-3-6-18-11)7-10-14-13-9-16(10)4-5-17-2/h3,6,9H,4-5,7-8H2,1-2H3
• InChIKey: JWMXGVZHUYDMMN-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)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5195098
• LogD (pH = 7.4): -0.45881116
• Log P: -0.45797974
• 摩尔折射率: 72.1869 cm^3
• 极化性: 26.868916 Å^3
• 极化表面积: 56.07 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: 0.94
• LOG S: -0.94
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7