3-[5-(3-methyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 744570
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)N3CCCC3)CC2)[nH]nc(c1)C
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H24N6O2/c1-13-10-16(20-19-13)18(26)23-8-9-24-15(12-23)11-14(21-24)4-5-17(25)22-6-2-3-7-22/h10-11H,2-9,12H2,1H3,(H,19,20)
• InChIKey: AZPHJQVHVWOOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-methyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(5-methyl-2H-pyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 9.839852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47018713
• LogD (pH = 7.4): -0.4714958
• Log P: -0.46995723
• 摩尔折射率: 109.1521 cm^3
• 极化性: 36.356728 Å^3
• 极化表面积: 87.12 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: 4
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.83
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4