3-[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile

• ChemBase编号: 708597
• 分子式: C18H15ClN6O
• 平均质量: 366.8043
• 单一同位素质量: 366.09958681
• SMILES: c12c(n[nH]c2CCN(c2c(C#N)nccn2)C1)COc1cc(Cl)ccc1
• Canonical SMILES: N#Cc1nccnc1N1CCc2c(C1)c(n[nH]2)COc1cccc(c1)Cl
• InChI: InChI=1S/C18H15ClN6O/c19-12-2-1-3-13(8-12)26-11-17-14-10-25(7-4-15(14)23-24-17)18-16(9-20)21-5-6-22-18/h1-3,5-6,8H,4,7,10-11H2,(H,23,24)
• InChIKey: YCJIUTJIYNPDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[3-(3-chlorophenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrazine-2-carbonitrile
• 别名: 3-{3-[(3-chlorophenoxy)methyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.29267
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.494469
• LogD (pH = 7.4): 2.4945114
• Log P: 2.4945126
• 摩尔折射率: 98.7918 cm^3
• 极化性: 36.64801 Å^3
• 极化表面积: 90.72 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.5
• 极化表面积: 90.72 Å^2
• 可自由旋转的化学键: 4