N-(3-methoxypropyl)-1-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 343272
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(sc1)CCCC3)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C21H28N4O3S/c1-24-17-8-10-25(21(27)16-13-29-18-7-4-3-6-14(16)18)12-15(17)19(23-24)20(26)22-9-5-11-28-2/h13H,3-12H2,1-2H3,(H,22,26)
• InChIKey: MZHOQFZHHJPZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(3-methoxypropyl)-1-methyl-5-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.003624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9930453
• LogD (pH = 7.4): 1.9930459
• Log P: 1.993046
• 摩尔折射率: 125.7814 cm^3
• 极化性: 42.2242 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.96
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5