N-(pyridin-2-ylmethyl)-5-(pyrrolidine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 457521
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)C1CNCC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C1CNCC1
• InChI: InChI=1S/C18H22N6O2/c25-17(21-11-14-3-1-2-5-20-14)16-9-15-12-23(7-8-24(15)22-16)18(26)13-4-6-19-10-13/h1-3,5,9,13,19H,4,6-8,10-12H2,(H,21,25)
• InChIKey: ZUTJKBFEBHMHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-5-(pyrrolidine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-5-(pyrrolidine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-5-(pyrrolidin-3-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0712647
• LogD (pH = 7.4): -3.6840584
• Log P: -0.8187709
• 摩尔折射率: 106.897 cm^3
• 极化性: 36.55392 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -1.89
• LOG S: -0.18
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4