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

• ChemBase编号: 688933
• 分子式: C18H22N4OS2
• 平均质量: 374.52348
• 单一同位素质量: 374.12350334
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1cscc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C18H22N4OS2/c1-21(12-15-8-10-24-14-15)13-17-19-20-18(22(17)2)25-11-9-23-16-6-4-3-5-7-16/h3-8,10,14H,9,11-13H2,1-2H3
• InChIKey: FRHDZAOLHBGWSH-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-3-ylmethyl)amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-{4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 极化性: 40.341827 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.650917
• LogD (pH = 7.4): 3.313867
• Log P: 3.3343098
• 摩尔折射率: 106.7014 cm^3

Provided by Chembridge

• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.96