(3S,4S)-4-(piperidin-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 376942
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)C(=O)c1cc2n(n1)CCNC2
• InChI: InChI=1S/C16H25N5O2/c22-15-11-20(10-14(15)19-5-2-1-3-6-19)16(23)13-8-12-9-17-4-7-21(12)18-13/h8,14-15,17,22H,1-7,9-11H2/t14-,15-/m0/s1
• InChIKey: MBDKBGAFSGVFIE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(piperidin-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(piperidin-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-piperidin-1-yl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylcarbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.603197
• LogD (pH = 7.4): -1.3651356
• Log P: -0.48130852
• 摩尔折射率: 98.4425 cm^3
• 极化性: 33.50915 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.61
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 2