5-{[4-(1H-imidazol-1-yl)phenyl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 589110
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1ccc(n2cncc2)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H20N6O/c1-19-18(25)17-15-11-23(8-6-16(15)21-22-17)10-13-2-4-14(5-3-13)24-9-7-20-12-24/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,19,25)(H,21,22)
• InChIKey: KUNHYEWFHJETFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1H-imidazol-1-yl)phenyl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{[4-(imidazol-1-yl)phenyl]methyl}-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[4-(1H-imidazol-1-yl)benzyl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.399147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3842765
• LogD (pH = 7.4): 0.5208607
• Log P: 0.77049357
• 摩尔折射率: 107.4335 cm^3
• 极化性: 36.57237 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.51
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4