4-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidine-1-carbonyl]morpholine

• ChemBase编号: 379834
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(c2n(C3CCN(C(=O)N4CCOCC4)CC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H27N7O2/c27-19(24-9-11-28-12-10-24)23-5-1-15(2-6-23)25-7-4-21-18(25)17-13-16-14-20-3-8-26(16)22-17/h4,7,13,15,20H,1-3,5-6,8-12,14H2
• InChIKey: FQQVRIWKSUYDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidine-1-carbonyl]morpholine
• IUPAC传统名: 4-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)piperidine-1-carbonyl]morpholine
• 别名: 2-{1-[1-(4-morpholinylcarbonyl)-4-piperidinyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0040414
• LogD (pH = 7.4): -1.195418
• Log P: -0.6272359
• 摩尔折射率: 125.9659 cm^3
• 极化性: 40.48637 Å^3
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.69
• LOG S: -1.88
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 2