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

• ChemBase编号: 568294
• 分子式: C18H16FN5O2S
• 平均质量: 385.4153432
• 单一同位素质量: 385.100874
• SMILES: C(=O)(N1C(c2sc(C(=O)Nc3n[nH]cc3)cc2)CCC1)c1c(F)cncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ccncc1F)Nc1cc[nH]n1
• InChI: InChI=1S/C18H16FN5O2S/c19-12-10-20-7-5-11(12)18(26)24-9-1-2-13(24)14-3-4-15(27-14)17(25)22-16-6-8-21-23-16/h3-8,10,13H,1-2,9H2,(H2,21,22,23,25)
• InChIKey: SWPVZLGUTWCWDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.321901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4221058
• LogD (pH = 7.4): 2.4221025
• Log P: 2.4221525
• 摩尔折射率: 101.0215 cm^3
• 极化性: 36.389915 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.63
• LOG S: -3.4
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4