3,5-dimethyl-1-[(4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)methyl]-1H-pyrazole

• ChemBase编号: 486626
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)C(c2n(ccc2)CC1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C21H24N4O/c1-15-13-16(2)25(22-15)14-18-6-8-19(9-7-18)21(26)24-12-11-23-10-4-5-20(23)17(24)3/h4-10,13,17H,11-12,14H2,1-3H3
• InChIKey: OJZXVVNLOFOOOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9448192
• LogD (pH = 7.4): 2.9475524
• Log P: 2.9475875
• 摩尔折射率: 114.7824 cm^3
• 极化性: 38.77858 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.29
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3