methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 381907
• 分子式: C18H22N4OS2
• 平均质量: 374.52348
• 单一同位素质量: 374.12350334
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1sccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C18H22N4OS2/c1-21(13-16-9-6-11-24-16)14-17-19-20-18(22(17)2)25-12-10-23-15-7-4-3-5-8-15/h3-9,11H,10,12-14H2,1-2H3
• InChIKey: CEWPJHGNXXMXLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)(thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-{4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.610038
• LogD (pH = 7.4): 3.4341006
• Log P: 3.4667492
• 摩尔折射率: 106.4855 cm^3
• 极化性: 40.34446 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -4.12
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9