{5-[(1S,3R)-3-aminocyclopentanecarbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 616243
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c12c(n(nc1CO)C)CCN(C2)C(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)[C@H]1CC[C@H](C1)N)C
• InChI: InChI=1S/C14H22N4O2/c1-17-13-4-5-18(7-11(13)12(8-19)16-17)14(20)9-2-3-10(15)6-9/h9-10,19H,2-8,15H2,1H3/t9-,10+/m0/s1
• InChIKey: MQAUNWRANSCZKS-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(1S,3R)-3-aminocyclopentanecarbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {5-[(1S,3R)-3-aminocyclopentanecarbonyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: (5-{[(1S*,3R*)-3-aminocyclopentyl]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.974877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.234483
• LogD (pH = 7.4): -3.8301923
• Log P: -1.2099595
• 摩尔折射率: 87.2947 cm^3
• 极化性: 29.224453 Å^3
• 极化表面积: 84.38 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: 4
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.13
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 2