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

• ChemBase编号: 474439
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: n1(c(ncc1)c1ccncc1)CC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cn1ccnc1c1ccncc1)Cc1cscc1
• InChI: InChI=1S/C16H17N3OS/c20-11-14(9-13-3-8-21-12-13)10-19-7-6-18-16(19)15-1-4-17-5-2-15/h1-8,12,14,20H,9-11H2
• InChIKey: WHNGZZSYAOZNDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.410337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5173715
• LogD (pH = 7.4): 2.0748246
• Log P: 2.0935457
• 摩尔折射率: 94.2301 cm^3
• 极化性: 32.57336 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.72
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6