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

• ChemBase编号: 721757
• 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(ncc1)cccc2)C)C
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1nnc(n1C)SCCOc1ccccc1
• InChI: InChI=1S/C23H25N5OS/c1-27(16-18-12-13-24-21-11-7-6-10-20(18)21)17-22-25-26-23(28(22)2)30-15-14-29-19-8-4-3-5-9-19/h3-13H,14-17H2,1-2H3
• InChIKey: HMWVQULZQGMPGK-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-4-ylmethyl)amine
• IUPAC传统名: methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)(quinolin-4-ylmethyl)amine
• 别名: N-methyl-1-{4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}-N-(4-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5921443
• LogD (pH = 7.4): 3.6496103
• Log P: 3.7115226
• 摩尔折射率: 123.5169 cm^3
• 极化性: 48.335144 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: -4.41
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9