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

• ChemBase编号: 785399
• 分子式: C23H25N5OS
• 平均质量: 419.5425
• 单一同位素质量: 419.17798145
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1c2c(nccc2)ccc1)C)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1nnc(n1C)SCCOc1ccccc1
• InChI: InChI=1S/C23H25N5OS/c1-27(16-18-8-6-12-21-20(18)11-7-13-24-21)17-22-25-26-23(28(22)2)30-15-14-29-19-9-4-3-5-10-19/h3-13H,14-17H2,1-2H3
• InChIKey: FVLRIKOEGLFRNU-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)(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-{4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4344068
• LogD (pH = 7.4): 3.6229463
• Log P: 3.7115226
• 摩尔折射率: 123.5169 cm^3
• 极化性: 48.33512 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: 2.18
• LOG S: -4.65
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9