3-methyl-5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 620962
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]nc(c1)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C16H20N6O2/c1-11-8-13(18-17-11)15(23)21-6-7-22-12(10-21)9-14(19-22)16(24)20-4-2-3-5-20/h8-9H,2-7,10H2,1H3,(H,17,18)
• InChIKey: WPVQSEMCMFQMCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-methyl-5-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1H-pyrazole
• 别名: 5-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 9.839852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38293982
• LogD (pH = 7.4): -0.3842949
• Log P: -0.3827569
• 摩尔折射率: 100.5515 cm^3
• 极化性: 32.49868 Å^3
• 极化表面积: 87.12 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: -3.21
• LOG S: -0.16
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2