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

• ChemBase编号: 755972
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCC)c2n(nc1)CCCC2
• Canonical SMILES: CCCN(C(=O)c1cnn2c1CCCC2)Cc1nccn1C
• InChI: InChI=1S/C16H23N5O/c1-3-8-20(12-15-17-7-10-19(15)2)16(22)13-11-18-21-9-5-4-6-14(13)21/h7,10-11H,3-6,8-9,12H2,1-2H3
• InChIKey: VGVRZWLKMKCLSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.62577623
• LogD (pH = 7.4): 1.1567328
• Log P: 1.1743938
• 摩尔折射率: 97.44 cm^3
• 极化性: 32.00121 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 0.72
• LOG S: -2.01
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5