1-(4-methoxyphenyl)-2-({3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-imidazole

• ChemBase编号: 752497
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c([nH]nc1CCC)CCN(C2)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: CCCc1n[nH]c2c1CN(CC2)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N5O/c1-3-4-18-17-13-24(11-9-19(17)23-22-18)14-20-21-10-12-25(20)15-5-7-16(26-2)8-6-15/h5-8,10,12H,3-4,9,11,13-14H2,1-2H3,(H,22,23)
• InChIKey: QFMXNCUGVPJEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2-({3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-imidazole
• IUPAC传统名: 1-(4-methoxyphenyl)-2-({3-propyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)imidazole
• 别名: 5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-propyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.776695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3400013
• LogD (pH = 7.4): 2.5402904
• Log P: 2.6296222
• 摩尔折射率: 113.7562 cm^3
• 极化性: 39.858437 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.32
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6