5-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 539253
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: s1c(C2N(Cc3ccc(n4nccc4)cc3)CCC2)ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H20N4OS/c20-19(24)18-9-8-17(25-18)16-3-1-11-22(16)13-14-4-6-15(7-5-14)23-12-2-10-21-23/h2,4-10,12,16H,1,3,11,13H2,(H2,20,24)
• InChIKey: PVPKTGTTWLKGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[4-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[4-(1H-pyrazol-1-yl)benzyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4704673
• LogD (pH = 7.4): 2.2444801
• Log P: 3.0864599
• 摩尔折射率: 100.5386 cm^3
• 极化性: 38.497826 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.12
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5