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

• ChemBase编号: 400521
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: N1(C(=O)c2cocc2)C(c2sc(C(=O)N(Cc3[nH]ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(N(Cc1[nH]ncc1)C)c1ccc(s1)C1CCCN1C(=O)c1ccoc1
• InChI: InChI=1S/C19H20N4O3S/c1-22(11-14-6-8-20-21-14)19(25)17-5-4-16(27-17)15-3-2-9-23(15)18(24)13-7-10-26-12-13/h4-8,10,12,15H,2-3,9,11H2,1H3,(H,20,21)
• InChIKey: BDXBKVDQCJOIFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8933474
• LogD (pH = 7.4): 1.89349
• Log P: 1.8934928
• 摩尔折射率: 102.9903 cm^3
• 极化性: 37.931797 Å^3
• 极化表面积: 82.44 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.96
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5