(3S,4S)-4-(naphthalen-2-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-3-ol

• ChemBase编号: 685747
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1n2c(cc1CN1C[C@H]([C@H](c3cc4c(cc3)cccc4)CC1)O)CNCC2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H26N4O/c27-22-15-25(14-19-12-20-13-23-8-10-26(20)24-19)9-7-21(22)18-6-5-16-3-1-2-4-17(16)11-18/h1-6,11-12,21-23,27H,7-10,13-15H2/t21-,22+/m0/s1
• InChIKey: IQJMKKZZBLSLGI-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8455516
• LogD (pH = 7.4): 1.3278377
• Log P: 1.9945157
• 摩尔折射率: 118.6587 cm^3
• 极化性: 42.898216 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.66
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3