methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 485465
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1nc(ccc1)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1cccc(n1)C
• InChI: InChI=1S/C20H25N5OS/c1-16-8-7-9-17(21-16)14-24(2)15-19-22-23-20(25(19)3)27-13-12-26-18-10-5-4-6-11-18/h4-11H,12-15H2,1-3H3
• InChIKey: ZRNROTBZRWWPJS-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)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: N-methyl-1-{4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}-N-[(6-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3585932
• LogD (pH = 7.4): 2.5460515
• Log P: 2.5490375
• 摩尔折射率: 111.508 cm^3
• 极化性: 42.55877 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -4.12
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9