3,5-dimethyl-1-[(4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}phenyl)methyl]-1H-pyrazole

• ChemBase编号: 345461
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12n(nc(c1)C)CCN(C(=O)c1ccc(Cn3nc(cc3C)C)cc1)C2
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N1CCn2c(C1)cc(n2)C)C
• InChI: InChI=1S/C20H23N5O/c1-14-10-16(3)25(22-14)12-17-4-6-18(7-5-17)20(26)23-8-9-24-19(13-23)11-15(2)21-24/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: RWIVCDKOHJDJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[(4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}phenyl)methyl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[(4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}phenyl)methyl]pyrazole
• 别名: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-methyl-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): 1.7831525
• LogD (pH = 7.4): 1.7866379
• Log P: 1.7866825
• 摩尔折射率: 124.203 cm^3
• 极化性: 37.801502 Å^3
• 极化表面积: 55.95 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: 0.91
• LOG S: -2.52
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3