(3R,4R)-3-cyclobutyl-4-methyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 752508
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CCC2)O)c2n(nc1)cccc2
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C17H21N3O2/c1-12-10-19(11-17(12,22)13-5-4-6-13)16(21)14-9-18-20-8-3-2-7-15(14)20/h2-3,7-9,12-13,22H,4-6,10-11H2,1H3/t12-,17+/m1/s1
• InChIKey: MCUPPPDUVUJIMN-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6875029
• LogD (pH = 7.4): 1.6875132
• Log P: 1.6875135
• 摩尔折射率: 94.5576 cm^3
• 极化性: 32.52599 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.01
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2