2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-4-amine

• ChemBase编号: 563692
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(N)ccn1)CC2)C(=O)N1CCCC1
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H20N6O2/c18-12-3-4-19-14(9-12)16(24)22-7-8-23-13(11-22)10-15(20-23)17(25)21-5-1-2-6-21/h3-4,9-10H,1-2,5-8,11H2,(H2,18,19)
• InChIKey: ABCWIEOBHCMYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-4-amine
• IUPAC传统名: 2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-4-amine
• 别名: 2-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}pyridin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4898686
• LogD (pH = 7.4): -0.40034068
• Log P: -0.39906025
• 摩尔折射率: 104.5666 cm^3
• 极化性: 34.143257 Å^3
• 极化表面积: 97.35 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: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.47
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 2