3-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propyl}pyridine

• ChemBase编号: 592011
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nn2c(c1)CN(C(Cc1cnccc1)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H25N5O/c1-15(11-16-5-4-6-20-13-16)23-9-10-24-17(14-23)12-18(21-24)19(25)22-7-2-3-8-22/h4-6,12-13,15H,2-3,7-11,14H2,1H3
• InChIKey: CJYIEJIAYLQKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propyl}pyridine
• IUPAC传统名: 3-{2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propyl}pyridine
• 别名: 5-(1-methyl-2-pyridin-3-ylethyl)-2-(pyrrolidin-1-ylcarbonyl)-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): 0.30046105
• LogD (pH = 7.4): 1.3358983
• Log P: 1.392656
• 摩尔折射率: 109.0829 cm^3
• 极化性: 36.9991 Å^3
• 极化表面积: 54.26 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: 0.61
• LOG S: -0.9
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4