methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 705759
• 分子式: C23H25N5OS
• 平均质量: 419.5425
• 单一同位素质量: 419.17798145
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1c2ncccc2ccc1)C)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1nnc(n1C)SCCOc1ccccc1
• InChI: InChI=1S/C23H25N5OS/c1-27(16-19-9-6-8-18-10-7-13-24-22(18)19)17-21-25-26-23(28(21)2)30-15-14-29-20-11-4-3-5-12-20/h3-13H,14-17H2,1-2H3
• InChIKey: SCFLIQWXWAALSI-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-8-ylmethyl)amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)(quinolin-8-ylmethyl)amine
• 别名: N-methyl-1-{4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}-N-(8-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.652608
• LogD (pH = 7.4): 3.6577196
• Log P: 3.7115226
• 摩尔折射率: 123.5169 cm^3
• 极化性: 48.335457 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: -4.59
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9