4-[5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

• ChemBase编号: 617326
• 分子式: C18H16N4S
• 平均质量: 320.41144
• 单一同位素质量: 320.10956753
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cscc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1cscc1
• InChI: InChI=1S/C18H16N4S/c19-9-13-1-3-15(4-2-13)18-16-11-22(7-5-17(16)20-21-18)10-14-6-8-23-12-14/h1-4,6,8,12H,5,7,10-11H2,(H,20,21)
• InChIKey: VLQANCZKKMQVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• IUPAC传统名: 4-[5-(thiophen-3-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• 别名: 4-[5-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.3655815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0074575
• LogD (pH = 7.4): 2.7512414
• Log P: 3.3441017
• 摩尔折射率: 93.7898 cm^3
• 极化性: 36.249065 Å^3
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.71
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 3