2-(2-methoxyphenoxy)-1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 538042
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(Oc1c(OC)cccc1)C)c1ccccc1
• Canonical SMILES: COc1ccccc1OC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-15(28-20-11-7-6-10-19(20)27-2)22(26)25-13-12-18-17(14-25)21(24-23-18)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,23,24)
• InChIKey: ALTHHPRUTICHHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 2-(2-methoxyphenoxy)-1-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• 别名: 5-[2-(2-methoxyphenoxy)propanoyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.066506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1378884
• LogD (pH = 7.4): 3.13798
• Log P: 3.1379814
• 摩尔折射率: 107.5402 cm^3
• 极化性: 42.401836 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.66
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5