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

• ChemBase编号: 550008
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)C1(OCCC1)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(C1(C)CCCO1)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O3/c1-19(6-4-10-27-19)18(26)23-8-9-24-15(13-23)11-16(22-24)17(25)21-12-14-5-2-3-7-20-14/h2-3,5,7,11H,4,6,8-10,12-13H2,1H3,(H,21,25)
• InChIKey: FOZXQDZZDAGSRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22474091
• LogD (pH = 7.4): 0.24247915
• Log P: 0.24271052
• 摩尔折射率: 109.6734 cm^3
• 极化性: 37.580715 Å^3
• 极化表面积: 89.35 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: 1
• Log P: -1.43
• LOG S: -0.68
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4