5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 531627
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)C1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c24-20(16-11-13-6-7-15(16)10-13)23-9-8-18-17(12-23)19(22-21-18)14-4-2-1-3-5-14/h1-7,13,15-16H,8-12H2,(H,21,22)/t13-,15+,16-/m1/s1
• InChIKey: KAKFMJWVYSRFEF-VNQPRFMTSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.0668125
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.627215
• LogD (pH = 7.4): 2.6273077
• Log P: 2.6273088
• 摩尔折射率: 95.6338 cm^3
• 极化性: 37.141575 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.63
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2