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

• ChemBase编号: 449606
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1c(scc1C)CN(Cc1cc(Cn2ncnc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(Cc1scc(n1)C)C
• InChI: InChI=1S/C17H21N5OS/c1-13-10-24-17(20-13)9-21(2)7-14-4-5-16(23-3)15(6-14)8-22-12-18-11-19-22/h4-6,10-12H,7-9H2,1-3H3
• InChIKey: IKMBUCYGVFRADR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.678721
• Log P: 1.8105874
• 摩尔折射率: 107.4935 cm^3
• 极化性: 36.307987 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34895125

Provided by Chembridge

• Log P: 2.44
• LOG S: -2.78
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0