N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 612131
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCCNc1ccncc1C
• InChI: InChI=1S/C16H21N5O/c1-12-10-17-6-5-14(12)18-7-8-19-16(22)13-11-20-21-9-3-2-4-15(13)21/h5-6,10-11H,2-4,7-9H2,1H3,(H,17,18)(H,19,22)
• InChIKey: OFBXYHXEBPJBDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.702698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24583195
• LogD (pH = 7.4): -0.19341642
• Log P: 0.7387897
• 摩尔折射率: 98.6467 cm^3
• 极化性: 31.744537 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.62
• LOG S: -2.77
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5