N-[(3-methoxy-2-propoxyphenyl)methyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 520211
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1c(c(OC)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1OC)CNC(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C19H26N4O3/c1-4-10-26-18-13(6-5-7-16(18)25-3)11-20-19(24)17-14-12-23(2)9-8-15(14)21-22-17/h5-7H,4,8-12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: FVKRPVLZQNYVGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxy-2-propoxyphenyl)methyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(3-methoxy-2-propoxyphenyl)methyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(3-methoxy-2-propoxybenzyl)-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.007988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.050966095
• LogD (pH = 7.4): 1.5001719
• Log P: 1.6066499
• 摩尔折射率: 102.0003 cm^3
• 极化性: 38.224155 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: 1.17
• LOG S: -2.81
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7