1-(5-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)pyrrolidine

• ChemBase编号: 642375
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1Cc2n(nc(c2)C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1cnn2c1n(C)cc2)N1CCCC1
• InChI: InChI=1S/C18H21N7O2/c1-21-6-8-25-16(21)14(11-19-25)17(26)23-7-9-24-13(12-23)10-15(20-24)18(27)22-4-2-3-5-22/h6,8,10-11H,2-5,7,9,12H2,1H3
• InChIKey: MKHATQPBRHQZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)pyrrolidine
• IUPAC传统名: 1-(5-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)pyrrolidine
• 别名: 5-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 摩尔折射率: 120.9884 cm^3
• 极化性: 36.35067 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3737826
• LogD (pH = 7.4): 0.3737837
• Log P: 0.37378374

Provided by Chembridge

• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: -3.02
• LOG S: -0.6