4-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3-(2,5-dimethylphenyl)-1H-pyrazole

• ChemBase编号: 375527
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(c2c(ccc(c2)C)C)n[nH]c1)C1CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCc2c(C1)c(n[nH]2)C1CCC1)C
• InChI: InChI=1S/C22H27N5/c1-14-6-7-15(2)18(10-14)22-17(11-23-25-22)12-27-9-8-20-19(13-27)21(26-24-20)16-4-3-5-16/h6-7,10-11,16H,3-5,8-9,12-13H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: PFPVBIQYTPIWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3-(2,5-dimethylphenyl)-1H-pyrazole
• IUPAC传统名: 4-({3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3-(2,5-dimethylphenyl)-1H-pyrazole
• 别名: 3-cyclobutyl-5-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.277886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4605672
• LogD (pH = 7.4): 4.0731387
• Log P: 4.3943253
• 摩尔折射率: 111.3239 cm^3
• 极化性: 42.685932 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.77
• LOG S: -4.04
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4