N-[3-(4-ethoxyphenyl)propyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 756033
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CCCNC(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C19H26N4O2/c1-3-25-15-8-6-14(7-9-15)5-4-11-20-19(24)18-16-13-23(2)12-10-17(16)21-22-18/h6-9H,3-5,10-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: PFVFBTQMIMDDDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-ethoxyphenyl)propyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-ethoxyphenyl)propyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[3-(4-ethoxyphenyl)propyl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.032678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4192463
• LogD (pH = 7.4): 1.8688962
• Log P: 1.9768968
• 摩尔折射率: 100.3691 cm^3
• 极化性: 37.536743 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.85
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7