N-(pyridin-2-ylmethyl)-5-[2-(pyrrolidin-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 495552
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)CN1CCCC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)CN1CCCC1
• InChI: InChI=1S/C19H24N6O2/c26-18(14-23-7-3-4-8-23)24-9-10-25-16(13-24)11-17(22-25)19(27)21-12-15-5-1-2-6-20-15/h1-2,5-6,11H,3-4,7-10,12-14H2,(H,21,27)
• InChIKey: FEFKAKRCIAXUGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6552649
• LogD (pH = 7.4): -0.90127826
• Log P: -0.33639163
• 摩尔折射率: 112.1904 cm^3
• 极化性: 38.38896 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.08
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5