2-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-3-(thiophen-3-yl)propan-1-ol

• ChemBase编号: 784046
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c1(nnn(c1)CC(Cc1cscc1)CO)c1n(ccn1)C
• Canonical SMILES: OCC(Cn1nnc(c1)c1nccn1C)Cc1cscc1
• InChI: InChI=1S/C14H17N5OS/c1-18-4-3-15-14(18)13-8-19(17-16-13)7-12(9-20)6-11-2-5-21-10-11/h2-5,8,10,12,20H,6-7,9H2,1H3
• InChIKey: YPGVSDPVMSGZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-3-(thiophen-3-yl)propan-1-ol
• IUPAC传统名: 2-{[4-(1-methylimidazol-2-yl)-1,2,3-triazol-1-yl]methyl}-3-(thiophen-3-yl)propan-1-ol
• 别名: 3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]-2-(3-thienylmethyl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.407336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6751875
• LogD (pH = 7.4): 1.7430992
• Log P: 1.7440525
• 摩尔折射率: 103.2754 cm^3
• 极化性: 31.208487 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.9
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6