5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]thiophene-2-carboxamide

• ChemBase编号: 733325
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1(nc(NC(=O)c2sc(C3N(Cc4occc4)CCC3)cc2)cn1)C(C)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccco1)Nc1cnn(n1)C(C)C
• InChI: InChI=1S/C19H23N5O2S/c1-13(2)24-20-11-18(22-24)21-19(25)17-8-7-16(27-17)15-6-3-9-23(15)12-14-5-4-10-26-14/h4-5,7-8,10-11,13,15H,3,6,9,12H2,1-2H3,(H,21,22,25)
• InChIKey: LUYAYFOFMLNTOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-(2-isopropyl-1,2,3-triazol-4-yl)thiophene-2-carboxamide
• 别名: 5-[1-(2-furylmethyl)-2-pyrrolidinyl]-N-(2-isopropyl-2H-1,2,3-triazol-4-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.777228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4060806
• LogD (pH = 7.4): 3.0533206
• Log P: 3.422133
• 摩尔折射率: 118.3358 cm^3
• 极化性: 39.476597 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.42
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6