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

• ChemBase编号: 359568
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H19N5OS/c1-23-8-7-15-14(11-23)16(22-21-15)17(24)19-9-13-10-20-18(25-13)12-5-3-2-4-6-12/h2-6,10H,7-9,11H2,1H3,(H,19,24)(H,21,22)
• InChIKey: DXBRQUMKYBOOLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.004513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30276293
• LogD (pH = 7.4): 1.752132
• Log P: 1.8583925
• 摩尔折射率: 109.8954 cm^3
• 极化性: 37.548214 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.96
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4