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

• ChemBase编号: 855440
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(c2ncccn2)ccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c2c1CN(CC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C22H22N6/c1-2-6-17(7-3-1)14-21-19-16-27(13-9-20(19)25-26-21)15-18-8-4-12-28(18)22-23-10-5-11-24-22/h1-8,10-12H,9,13-16H2,(H,25,26)
• InChIKey: OKUKGUDWTIDVKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.578603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5898026
• LogD (pH = 7.4): 3.070621
• Log P: 3.2769933
• 摩尔折射率: 121.7518 cm^3
• 极化性: 41.698795 Å^3
• 极化表面积: 62.63 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: 2.52
• LOG S: -3.05
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5