3-(1H-1,2,3-benzotriazol-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide

• ChemBase编号: 660043
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n1nc2c(n1CCC(=O)NCc1c3n(nc1)cccc3)cccc2
• Canonical SMILES: O=C(NCc1cnn2c1cccc2)CCn1nnc2c1cccc2
• InChI: InChI=1S/C17H16N6O/c24-17(8-10-23-16-7-2-1-5-14(16)20-21-23)18-11-13-12-19-22-9-4-3-6-15(13)22/h1-7,9,12H,8,10-11H2,(H,18,24)
• InChIKey: FRAAWXGCYYIEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• 别名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.152889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8110368
• LogD (pH = 7.4): 1.8110973
• Log P: 1.811098
• 摩尔折射率: 111.3095 cm^3
• 极化性: 35.557785 Å^3
• 极化表面积: 77.11 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: 1.54
• LOG S: -3.96
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5