N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 793932
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H21N5O/c25-19(16-12-21-24-10-5-4-8-18(16)24)22-17(13-23-11-9-20-14-23)15-6-2-1-3-7-15/h1-3,6-7,9,11-12,14,17H,4-5,8,10,13H2,(H,22,25)
• InChIKey: PNJMQWGLQFDLAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.77395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3285189
• LogD (pH = 7.4): 1.7929618
• Log P: 1.8597088
• 摩尔折射率: 107.7029 cm^3
• 极化性: 36.13661 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.41
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5