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

• ChemBase编号: 791923
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c2c(n[nH]1)CCN(C2)CC1=Cc2c(OC1)ccc(c2)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C19H22N4O3/c1-20-19(24)18-15-10-23(6-5-16(15)21-22-18)9-12-7-13-8-14(25-2)3-4-17(13)26-11-12/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: VWHCJVAOQXNAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6-methoxy-2H-chromen-3-yl)methyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(6-methoxy-2H-chromen-3-yl)methyl]-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(6-methoxy-2H-chromen-3-yl)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: 9.396716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41452822
• LogD (pH = 7.4): 0.70449257
• Log P: 0.78306943
• 摩尔折射率: 100.5255 cm^3
• 极化性: 37.327236 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: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.42
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4