N-[2-(oxolan-2-ylmethoxy)phenyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 777231
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(N1Cc2c(n[nH]c2)CC1)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C18H22N4O3/c23-18(22-8-7-15-13(11-22)10-19-21-15)20-16-5-1-2-6-17(16)25-12-14-4-3-9-24-14/h1-2,5-6,10,14H,3-4,7-9,11-12H2,(H,19,21)(H,20,23)
• InChIKey: WTFVFGLAPPURHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxolan-2-ylmethoxy)phenyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: N-[2-(oxolan-2-ylmethoxy)phenyl]-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: N-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6839951
• LogD (pH = 7.4): 1.684034
• Log P: 1.6840496
• 摩尔折射率: 95.1408 cm^3
• 极化性: 35.57051 Å^3
• 极化表面积: 79.48 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: 0.63
• LOG S: -2.23
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4