3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 826446
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1C(c2n(ccc2)CC1)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCn3c(C1C)ccc3)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-14-16-7-4-9-21(16)11-12-22(14)19(25)8-10-23-17-6-3-2-5-15(17)20-18(23)13-24/h2-7,9,14,24H,8,10-13H2,1H3
• InChIKey: QGGJIHYZHDYMBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}propan-1-one
• 别名: {1-[3-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]-1H-benzimidazol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.973814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2874901
• LogD (pH = 7.4): 1.336817
• Log P: 1.3374869
• 摩尔折射率: 95.0031 cm^3
• 极化性: 37.769596 Å^3
• 极化表面积: 63.29 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.29
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 4