N-(1-methyl-1H-pyrazol-4-yl)-5-[1-(3-methylfuran-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 844558
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: C(=O)(N1C(c2sc(C(=O)Nc3cn(nc3)C)cc2)CCC1)c1c(cco1)C
• Canonical SMILES: Cn1ncc(c1)NC(=O)c1ccc(s1)C1CCCN1C(=O)c1occc1C
• InChI: InChI=1S/C19H20N4O3S/c1-12-7-9-26-17(12)19(25)23-8-3-4-14(23)15-5-6-16(27-15)18(24)21-13-10-20-22(2)11-13/h5-7,9-11,14H,3-4,8H2,1-2H3,(H,21,24)
• InChIKey: YRSDMXCJTNDDNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-5-[1-(3-methylfuran-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(3-methylfuran-2-carbonyl)pyrrolidin-2-yl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
• 别名: 5-[1-(3-methyl-2-furoyl)-2-pyrrolidinyl]-N-(1-methyl-1H-pyrazol-4-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.5966425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5999875
• LogD (pH = 7.4): 2.6000066
• Log P: 2.6000097
• 摩尔折射率: 115.2966 cm^3
• 极化性: 37.963627 Å^3
• 极化表面积: 80.37 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: 1
• Log P: 1.83
• LOG S: -3.57
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4