3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-4-chloro-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 515953
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C19H20ClN5O/c1-13-17(20)18(22-23(13)2)19(26)24-8-9-25-16(12-24)11-15(21-25)10-14-6-4-3-5-7-14/h3-7,11H,8-10,12H2,1-2H3
• InChIKey: KRMZBJMVOLKZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-4-chloro-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 3-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-4-chloro-1,5-dimethylpyrazole
• 别名: 2-benzyl-5-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-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): 2.7547908
• LogD (pH = 7.4): 2.7550704
• Log P: 2.755074
• 摩尔折射率: 124.1536 cm^3
• 极化性: 37.985344 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: 1.63
• LOG S: -3.29
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3