5-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 598197
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1cc(c(cc1)OC)COCC)C(=O)NC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCc2c(C1)c([nH]n2)C(=O)NC
• InChI: InChI=1S/C19H26N4O3/c1-4-26-12-14-9-13(5-6-17(14)25-3)10-23-8-7-16-15(11-23)18(22-21-16)19(24)20-2/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: VEDUXYPOQOTEQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.396714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11597081
• LogD (pH = 7.4): 1.0035617
• Log P: 1.0822425
• 摩尔折射率: 102.264 cm^3
• 极化性: 38.229362 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.03
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7