5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide

• ChemBase编号: 423543
• 分子式: C19H23N5OS2
• 平均质量: 401.54882
• 单一同位素质量: 401.13440238
• SMILES: c1(c(nn(c1)CC)C)CN1C(c2sc(C(=O)Nc3nccs3)cc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC1c1ccc(s1)C(=O)Nc1nccs1)C
• InChI: InChI=1S/C19H23N5OS2/c1-3-24-12-14(13(2)22-24)11-23-9-4-5-15(23)16-6-7-17(27-16)18(25)21-19-20-8-10-26-19/h6-8,10,12,15H,3-5,9,11H2,1-2H3,(H,20,21,25)
• InChIKey: SLZJVVZXQMCCHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl}-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-N-1,3-thiazol-2-yl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.31798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4895122
• LogD (pH = 7.4): 3.1345036
• Log P: 3.5009668
• 摩尔折射率: 121.5572 cm^3
• 极化性: 41.197803 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6