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

• ChemBase编号: 499363
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)cc(c2c(nn(c2C)C)C)nn1C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26N6O/c1-6-16-17-8-7-9-25(17)10-11-26(16)20(27)18-12-15(22-24(18)5)19-13(2)21-23(4)14(19)3/h7-9,12,16H,6,10-11H2,1-5H3
• InChIKey: ZHNXCUVGSQKYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-methyl-1H-pyrazol-3-yl)-1,3,5-trimethyl-1H-pyrazole
• IUPAC传统名: 4-(5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-methylpyrazol-3-yl)-1,3,5-trimethylpyrazole
• 别名: 5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1255474
• LogD (pH = 7.4): 2.1265607
• Log P: 2.1265736
• 摩尔折射率: 128.2389 cm^3
• 极化性: 40.563396 Å^3
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.38
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 3