4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole

• ChemBase编号: 832671
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H28N4O3/c1-5-17-18-7-6-8-25(18)9-10-26(17)14-16-13-23-24-21(16)15-11-19(27-2)22(29-4)20(12-15)28-3/h6-8,11-13,17H,5,9-10,14H2,1-4H3,(H,23,24)
• InChIKey: KBZYBSXHXSTCHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1711645
• LogD (pH = 7.4): 3.3961957
• Log P: 3.4944954
• 摩尔折射率: 113.5613 cm^3
• 极化性: 44.703476 Å^3
• 极化表面积: 64.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.2
• 极化表面积: 64.54 Å^2
• 可自由旋转的化学键: 3