1-(1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}azetidin-3-yl)piperidine

• ChemBase编号: 654212
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N1CC(C1)N1CCCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccccc1)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C22H29N5O/c28-22(26-16-20(17-26)25-9-5-2-6-10-25)21-13-19-15-24(11-12-27(19)23-21)14-18-7-3-1-4-8-18/h1,3-4,7-8,13,20H,2,5-6,9-12,14-17H2
• InChIKey: XRDOZEFRGPTAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}azetidin-3-yl)piperidine
• IUPAC传统名: 1-(1-{5-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}azetidin-3-yl)piperidine
• 别名: 5-benzyl-2-[(3-piperidin-1-ylazetidin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16453187
• LogD (pH = 7.4): 1.9535455
• Log P: 2.2565475
• 摩尔折射率: 122.3873 cm^3
• 极化性: 42.452473 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 2.54
• LOG S: -4.14
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4