5-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1-ethyl-3-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 359816
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C22H27N5O/c1-4-26-21(14-20(24-26)16(2)3)22(28)25-10-11-27-19(15-25)13-18(23-27)12-17-8-6-5-7-9-17/h5-9,13-14,16H,4,10-12,15H2,1-3H3
• InChIKey: LKWMMXUGQWTRLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1-ethyl-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 5-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1-ethyl-3-isopropylpyrazole
• 别名: 2-benzyl-5-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2169683
• LogD (pH = 7.4): 3.2173145
• Log P: 3.217319
• 摩尔折射率: 132.9901 cm^3
• 极化性: 41.57062 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5