4-[5-(3-propyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine

• ChemBase编号: 705749
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]nc(c1)CCC)CC2)C(=O)N1CCOCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H24N6O3/c1-2-3-13-10-15(20-19-13)17(25)23-4-5-24-14(12-23)11-16(21-24)18(26)22-6-8-27-9-7-22/h10-11H,2-9,12H2,1H3,(H,19,20)
• InChIKey: KMQSIIYUUGNVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-propyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(5-propyl-2H-pyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• 别名: 2-(morpholin-4-ylcarbonyl)-5-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 9.761198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13790499
• LogD (pH = 7.4): 0.13620794
• Log P: 0.13804969
• 摩尔折射率: 111.3129 cm^3
• 极化性: 36.8909 Å^3
• 极化表面积: 96.35 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: 0.34
• LOG S: -3.51
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 4