(1S,2S,4R)-1,7,7-trimethyl-4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}bicyclo[2.2.1]heptan-2-ol

• ChemBase编号: 622938
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)N1Cc2c(n[nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C([C@]12CC[C@@](C2(C)C)([C@H](C1)O)C)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-21(2)22(3)10-11-23(21,13-18(22)27)20(28)26-12-9-17-16(14-26)19(25-24-17)15-7-5-4-6-8-15/h4-8,18,27H,9-14H2,1-3H3,(H,24,25)/t18-,22+,23-/m0/s1
• InChIKey: VFTVXVOMQXEZDV-NMNUPHIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4R)-1,7,7-trimethyl-4-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}bicyclo[2.2.1]heptan-2-ol
• IUPAC传统名: (1S,2S,4R)-1,7,7-trimethyl-4-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}bicyclo[2.2.1]heptan-2-ol
• 别名: (1S*,2S*,4R*)-1,7,7-trimethyl-4-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]bicyclo[2.2.1]heptan-2-ol

理论计算性质

JChem

• Acid pKa: 13.967251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.914425
• LogD (pH = 7.4): 2.9145267
• Log P: 2.9145281
• 摩尔折射率: 109.4839 cm^3
• 极化性: 43.51034 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 3.29
• LOG S: -4.78
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2