5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 356412
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H23N5O3/c1-10-5-12(25-21-10)6-11-8-24-9-15(11)18-17(23)16-13-7-22(2)4-3-14(13)19-20-16/h5,11,15H,3-4,6-9H2,1-2H3,(H,18,23)(H,19,20)/t11-,15+/m1/s1
• InChIKey: NWYTYHMGIZAOKO-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.002552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.018553
• LogD (pH = 7.4): -0.5694386
• Log P: -0.4633047
• 摩尔折射率: 93.9762 cm^3
• 极化性: 34.64514 Å^3
• 极化表面积: 96.28 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: 6
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.74
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 4