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

• ChemBase编号: 549772
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n1(c(nnc1SC)CN(Cc1c2c(ncc1)cccc2)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C20H25N5OS/c1-24(12-15-9-10-21-18-8-4-3-7-17(15)18)14-19-22-23-20(27-2)25(19)13-16-6-5-11-26-16/h3-4,7-10,16H,5-6,11-14H2,1-2H3
• InChIKey: KIHRVFQSNUAKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})(quinolin-4-ylmethyl)amine
• IUPAC传统名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})(quinolin-4-ylmethyl)amine
• 别名: N-methyl-1-[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-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): 1.6307082
• LogD (pH = 7.4): 2.6844587
• Log P: 2.7457473
• 摩尔折射率: 111.0162 cm^3
• 极化性: 43.528984 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -3.17
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6