2-{4-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-3,5-dimethyl-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 771344
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c2c(nn(c2C)CCO)C)c(c2cc3c(cc2OC)CCC3)ncc1
• Canonical SMILES: OCCn1nc(c(c1C)n1ccnc1c1cc2CCCc2cc1OC)C
• InChI: InChI=1S/C20H24N4O2/c1-13-19(14(2)24(22-13)9-10-25)23-8-7-21-20(23)17-11-15-5-4-6-16(15)12-18(17)26-3/h7-8,11-12,25H,4-6,9-10H2,1-3H3
• InChIKey: DIERDYHYEHQWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-3,5-dimethyl-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]-3,5-dimethylpyrazol-1-yl}ethanol
• 别名: 2-{4-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]-3,5-dimethyl-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.405545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3985884
• LogD (pH = 7.4): 2.6744955
• Log P: 2.6798844
• 摩尔折射率: 133.3893 cm^3
• 极化性: 39.395786 Å^3
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.78
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 5