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

• ChemBase编号: 453547
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(c2n(ccn2)C)n(CC(Cc2cscc2)CO)ccn1
• Canonical SMILES: OCC(Cn1ccnc1c1nccn1C)Cc1cscc1
• InChI: InChI=1S/C15H18N4OS/c1-18-5-3-16-14(18)15-17-4-6-19(15)9-13(10-20)8-12-2-7-21-11-12/h2-7,11,13,20H,8-10H2,1H3
• InChIKey: AYFWXDPOXOKXRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.410336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6688051
• LogD (pH = 7.4): 1.7921004
• Log P: 1.7939689
• 摩尔折射率: 104.2039 cm^3
• 极化性: 31.397104 Å^3
• 极化表面积: 55.87 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: 2.01
• LOG S: -3.12
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 6