N-[1-({[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]thiophene-3-carboxamide

• ChemBase编号: 553338
• 分子式: C22H21N5O3S
• 平均质量: 435.49884
• 单一同位素质量: 435.13651056
• SMILES: n1(ncc(c1)NC(=O)c1cscc1)CC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)Cn1ncc(c1)NC(=O)c1cscc1)C
• InChI: InChI=1S/C22H21N5O3S/c1-26(11-15-5-6-19(30-2)21-18(15)4-3-8-23-21)20(28)13-27-12-17(10-24-27)25-22(29)16-7-9-31-14-16/h3-10,12,14H,11,13H2,1-2H3,(H,25,29)
• InChIKey: ZYYJBBOGQMQAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[1-({[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}methyl)pyrazol-4-yl]thiophene-3-carboxamide
• 别名: N-(1-{2-[[(8-methoxy-5-quinolinyl)methyl](methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.243098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1158297
• LogD (pH = 7.4): 2.1162758
• Log P: 2.116282
• 摩尔折射率: 130.298 cm^3
• 极化性: 45.720768 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.62
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6