3-(1-methyl-1H-imidazole-2-carbonyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine

• ChemBase编号: 784870
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(C(=O)C2CN(Cc3nn4c(c3)CNCC4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H24N6O/c1-21-7-5-19-17(21)16(24)13-3-2-6-22(11-13)12-14-9-15-10-18-4-8-23(15)20-14/h5,7,9,13,18H,2-4,6,8,10-12H2,1H3
• InChIKey: JHUYPUWXTLHYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.793544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8683152
• LogD (pH = 7.4): -0.2269069
• Log P: 0.19680762
• 摩尔折射率: 103.5121 cm^3
• 极化性: 35.300865 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -0.94
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4