5-(1-cyclopentylpyrrolidin-2-yl)-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 395786
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: [nH]1c(n[nH]c1=O)CN(C(=O)c1sc(C2N(C3CCCC3)CCC2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1C1CCCC1)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H25N5O2S/c1-22(11-16-19-18(25)21-20-16)17(24)15-9-8-14(26-15)13-7-4-10-23(13)12-5-2-3-6-12/h8-9,12-13H,2-7,10-11H2,1H3,(H2,19,20,21,25)
• InChIKey: OSQTXUINAOSTGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopentylpyrrolidin-2-yl)-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(1-cyclopentylpyrrolidin-2-yl)-N-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• 别名: 5-(1-cyclopentyl-2-pyrrolidinyl)-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.317545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9712891
• LogD (pH = 7.4): 0.59565383
• Log P: 1.3645618
• 摩尔折射率: 100.3774 cm^3
• 极化性: 38.238495 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 1.62
• LOG S: -3.32
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5