1-[(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazol-5-yl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 429063
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: N1(C(=O)c2n[nH]c(c2)Cn2cnc3c2cccc3)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H22N6O/c1-2-18-20-8-5-9-25(20)10-11-27(18)21(28)17-12-15(23-24-17)13-26-14-22-16-6-3-4-7-19(16)26/h3-9,12,14,18H,2,10-11,13H2,1H3,(H,23,24)
• InChIKey: OKOHEMCPUDQSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-pyrazol-5-yl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-[(5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2H-pyrazol-3-yl)methyl]-1,3-benzodiazole
• 别名: 1-({3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-1H-pyrazol-5-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.447079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5461662
• LogD (pH = 7.4): 2.8217974
• Log P: 2.8312879
• 摩尔折射率: 107.6619 cm^3
• 极化性: 41.424114 Å^3
• 极化表面积: 71.74 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.25
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 3