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

• ChemBase编号: 727426
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H]1C[C@@H]1CCC)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-2-5-14-10-17(14)20(27)24-8-9-25-16(13-24)11-18(23-25)19(26)22-12-15-6-3-4-7-21-15/h3-4,6-7,11,14,17H,2,5,8-10,12-13H2,1H3,(H,22,26)/t14-,17+/m0/s1
• InChIKey: FVIOTWOBQDROFI-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2S)-2-propylcyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(1R,2S)-2-propylcyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-{[(1R*,2S*)-2-propylcyclopropyl]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: 13.901251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3042952
• LogD (pH = 7.4): 1.3220336
• Log P: 1.322265
• 摩尔折射率: 112.3702 cm^3
• 极化性: 38.695824 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.08
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6