3-[5-(2-methyl-1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

• ChemBase编号: 855629
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(sc2)C)C1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C18H15N5OS/c1-11-20-16(10-25-11)18(24)23-6-5-15-14(9-23)17(22-21-15)13-4-2-3-12(7-13)8-19/h2-4,7,10H,5-6,9H2,1H3,(H,21,22)
• InChIKey: FEMZDIVMGMUPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methyl-1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• IUPAC传统名: 3-[5-(2-methyl-1,3-thiazole-4-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
• 别名: 3-{5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.030506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.087876
• LogD (pH = 7.4): 2.087962
• Log P: 2.0879633
• 摩尔折射率: 96.2902 cm^3
• 极化性: 36.683 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.75
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 2