3-[5-(5-amino-1H-pyrazole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide

• ChemBase编号: 764386
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(cc([nH]n1)N)C(=O)N1Cc2n(nc(c2)CCC(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(NC1CCCC1)CCc1cc2n(n1)CCN(C2)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C18H25N7O2/c19-16-10-15(21-22-16)18(27)24-7-8-25-14(11-24)9-13(23-25)5-6-17(26)20-12-3-1-2-4-12/h9-10,12H,1-8,11H2,(H,20,26)(H3,19,21,22)
• InChIKey: QRNWETKXANZECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-amino-1H-pyrazole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide
• IUPAC传统名: 3-[5-(5-amino-1H-pyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide
• 别名: 3-{5-[(5-amino-1H-pyrazol-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 10.62937
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.15000005
• LogD (pH = 7.4): -0.15013598
• Log P: -0.14988479
• 摩尔折射率: 112.2403 cm^3
• 极化性: 37.589264 Å^3
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -2.08
• LOG S: -1.44
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 5