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

• ChemBase编号: 412916
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)c1sc(C2N(Cc3occc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccco1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H21N5O3S/c24-17(19-8-7-16-20-18(25)22-21-16)15-6-5-14(27-15)13-4-1-9-23(13)11-12-3-2-10-26-12/h2-3,5-6,10,13H,1,4,7-9,11H2,(H,19,24)(H2,20,21,22,25)
• InChIKey: RPSFGOSNQVVQOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.601743
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.43417433
• LogD (pH = 7.4): 1.2175872
• Log P: 1.4176868
• 摩尔折射率: 100.7704 cm^3
• 极化性: 38.09926 Å^3
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.4
• LOG S: -3.22
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 7