N-(pyridin-2-ylmethyl)-5-{spiro[2.3]hexane-1-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 378760
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn2c(c1)CN(C(=O)C1C3(C1)CCC3)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H23N5O2/c26-18(22-12-14-4-1-2-7-21-14)17-10-15-13-24(8-9-25(15)23-17)19(27)16-11-20(16)5-3-6-20/h1-2,4,7,10,16H,3,5-6,8-9,11-13H2,(H,22,26)
• InChIKey: LYIWPDVLAACWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-5-{spiro[2.3]hexane-1-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-5-{spiro[2.3]hexane-1-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-5-(spiro[2.3]hex-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6960475
• LogD (pH = 7.4): 0.71378624
• Log P: 0.7140176
• 摩尔折射率: 110.4421 cm^3
• 极化性: 37.975224 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -1.77
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4