6-methoxy-2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1H-1,3-benzodiazole

• ChemBase编号: 489101
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H21N7O/c1-27-14-2-3-15-16(11-14)23-18(22-15)4-7-25-8-6-21-19(25)17-10-13-12-20-5-9-26(13)24-17/h2-3,6,8,10-11,20H,4-5,7,9,12H2,1H3,(H,22,23)
• InChIKey: DDRNJHNZLBVVOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methoxy-2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]-3H-1,3-benzodiazole
• 别名: 2-{1-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 12.374477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7951329
• LogD (pH = 7.4): 0.7835208
• Log P: 1.3869967
• 摩尔折射率: 122.7117 cm^3
• 极化性: 40.416462 Å^3
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.18
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 5