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

• ChemBase编号: 355626
• 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(O)CCCC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(C1(O)CCCC1)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O3/c25-17(21-12-14-5-1-4-8-20-14)16-11-15-13-23(9-10-24(15)22-16)18(26)19(27)6-2-3-7-19/h1,4-5,8,11,27H,2-3,6-7,9-10,12-13H2,(H,21,25)
• InChIKey: ITIKIFDZPKAHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-hydroxycyclopentanecarbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(1-hydroxycyclopentanecarbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(1-hydroxycyclopentyl)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: 12.774408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.113943756
• LogD (pH = 7.4): 0.13168031
• Log P: 0.1319134
• 摩尔折射率: 109.3756 cm^3
• 极化性: 37.510685 Å^3
• 极化表面积: 100.35 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: 2
• Log P: -1.47
• LOG S: -0.65
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4