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

• ChemBase编号: 617016
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c1(ncnn1CC)CN(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(Cc1ncnn1CC)Cc1ccc(s1)C
• InChI: InChI=1S/C14H22N4OS/c1-3-18-14(15-11-16-18)10-17(7-4-8-19)9-13-6-5-12(2)20-13/h5-6,11,19H,3-4,7-10H2,1-2H3
• InChIKey: XSAOUJVAHRUEEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6622771
• LogD (pH = 7.4): 1.6828462
• Log P: 1.7390305
• 摩尔折射率: 94.4703 cm^3
• 极化性: 31.226824 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: 1.77
• LOG S: -1.85
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8