5-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 618564
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1ncc(cc1)CC)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccc(cn1)CC
• InChI: InChI=1S/C16H21N5O/c1-3-11-4-5-12(18-8-11)9-21-7-6-14-13(10-21)15(20-19-14)16(22)17-2/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,22)(H,19,20)
• InChIKey: VSOFPWDVJDXMDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.395994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3436247
• LogD (pH = 7.4): 0.8137094
• Log P: 0.8291186
• 摩尔折射率: 86.4482 cm^3
• 极化性: 32.20058 Å^3
• 极化表面积: 73.91 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: -0.79
• LOG S: -0.72
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4