N,N-diethyl-1-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)piperidine-3-carboxamide

• ChemBase编号: 466482
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)CCc1nn2c(c1)CNCC2)CC
• InChI: InChI=1S/C19H31N5O2/c1-3-22(4-2)19(26)15-6-5-10-23(14-15)18(25)8-7-16-12-17-13-20-9-11-24(17)21-16/h12,15,20H,3-11,13-14H2,1-2H3
• InChIKey: IDYZFRXDXNVMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2247167
• LogD (pH = 7.4): -0.55089617
• Log P: -0.11238315
• 摩尔折射率: 112.559 cm^3
• 极化性: 39.015236 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.87
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6