3-{[(5-methylthiophen-2-yl)methyl]({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amino}propan-1-ol

• ChemBase编号: 641614
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1(ncnc1)c1ccc(CN(Cc2sc(cc2)C)CCCO)cc1
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H22N4OS/c1-15-3-8-18(24-15)12-21(9-2-10-23)11-16-4-6-17(7-5-16)22-14-19-13-20-22/h3-8,13-14,23H,2,9-12H2,1H3
• InChIKey: WFNIQBQLRYITLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methylthiophen-2-yl)methyl]({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amino}propan-1-ol
• IUPAC传统名: 3-{[(5-methylthiophen-2-yl)methyl]({[4-(1,2,4-triazol-1-yl)phenyl]methyl})amino}propan-1-ol
• 别名: 3-{[(5-methyl-2-thienyl)methyl][4-(1H-1,2,4-triazol-1-yl)benzyl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13289791
• LogD (pH = 7.4): 1.5354222
• Log P: 2.9670146
• 摩尔折射率: 99.853 cm^3
• 极化性: 37.87414 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.42
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8