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

• ChemBase编号: 381893
• 分子式: C13H15ClN4O2
• 平均质量: 294.7368
• 单一同位素质量: 294.08835342
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1oc(cc1)Cl)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccc(o1)Cl
• InChI: InChI=1S/C13H15ClN4O2/c1-15-13(19)12-9-7-18(5-4-10(9)16-17-12)6-8-2-3-11(14)20-8/h2-3H,4-7H2,1H3,(H,15,19)(H,16,17)
• InChIKey: VTFPTVUEBYWRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-chlorofuran-2-yl)methyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(5-chlorofuran-2-yl)methyl]-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(5-chloro-2-furyl)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: 9.396009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.15107825
• LogD (pH = 7.4): 0.36918154
• Log P: 0.38663107
• 摩尔折射率: 76.6819 cm^3
• 极化性: 28.398153 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.33
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 3