2-[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 862172
• 分子式: C17H15N5S
• 平均质量: 321.3995
• 单一同位素质量: 321.10481651
• SMILES: c12c(n[nH]c2CCN(c2c(C#N)cccn2)C1)Cc1sccc1
• Canonical SMILES: N#Cc1cccnc1N1CCc2c(C1)c(n[nH]2)Cc1cccs1
• InChI: InChI=1S/C17H15N5S/c18-10-12-3-1-6-19-17(12)22-7-5-15-14(11-22)16(21-20-15)9-13-4-2-8-23-13/h1-4,6,8H,5,7,9,11H2,(H,20,21)
• InChIKey: HYNUPWLUYCVICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyridine-3-carbonitrile
• 别名: 2-[3-(2-thienylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.471164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9512165
• LogD (pH = 7.4): 2.95259
• Log P: 2.9526076
• 摩尔折射率: 92.1656 cm^3
• 极化性: 33.52999 Å^3
• 极化表面积: 68.6 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: 2.85
• LOG S: -4.25
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3