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

• ChemBase编号: 597204
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: N1(C(=O)c2n[nH]c(c2)Cn2nc(cc2C)C)C(c2n(ccc2)CC1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C18H22N6O/c1-12-9-13(2)24(21-12)11-15-10-16(20-19-15)18(25)23-8-7-22-6-4-5-17(22)14(23)3/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,19,20)
• InChIKey: MTMVKQHQIXFMPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.073499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5548177
• LogD (pH = 7.4): 1.5486997
• Log P: 1.5576229
• 摩尔折射率: 107.9753 cm^3
• 极化性: 35.61502 Å^3
• 极化表面积: 71.74 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.81
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 3