N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 554185
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c12c(nn(c1CCN(C(=O)c1ncsc1)C2)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cscn1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H23N5O3S/c1-3-22-20(27)19-16-11-25(21(28)17-12-30-13-23-17)8-7-18(16)26(24-19)10-14-5-4-6-15(9-14)29-2/h4-6,9,12-13H,3,7-8,10-11H2,1-2H3,(H,22,27)
• InChIKey: HCVQZNZLBIFBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(1,3-thiazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-ethyl-1-(3-methoxybenzyl)-5-(1,3-thiazol-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5831782
• LogD (pH = 7.4): 1.5831791
• Log P: 1.5831792
• 摩尔折射率: 126.0072 cm^3
• 极化性: 42.61284 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -5.24
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4