2-[4-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenoxy]pyrimidine

• ChemBase编号: 352609
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccc(Oc2ncccn2)cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C23H21N5O/c1-2-5-18(6-3-1)22-20-16-28(14-11-21(20)26-27-22)15-17-7-9-19(10-8-17)29-23-24-12-4-13-25-23/h1-10,12-13H,11,14-16H2,(H,26,27)
• InChIKey: MTYYWXZCVGYKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenoxy]pyrimidine
• IUPAC传统名: 2-[4-({3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenoxy]pyrimidine
• 别名: 3-phenyl-5-[4-(2-pyrimidinyloxy)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.392959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8395458
• LogD (pH = 7.4): 3.5267825
• Log P: 3.9631264
• 摩尔折射率: 113.8135 cm^3
• 极化性: 44.33678 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.49
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5