N-ethyl-N-methyl-5-{1-[2-(1H-1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 687147
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: N1(C(=O)Cn2ncnc2)C(c2sc(C(=O)N(CC)C)cc2)CCC1
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1C(=O)Cn1cncn1)C
• InChI: InChI=1S/C16H21N5O2S/c1-3-19(2)16(23)14-7-6-13(24-14)12-5-4-8-21(12)15(22)9-20-11-17-10-18-20/h6-7,10-12H,3-5,8-9H2,1-2H3
• InChIKey: YXFAGOUZDDVSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-5-{1-[2-(1H-1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-5-{1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-ethyl-N-methyl-5-[1-(1H-1,2,4-triazol-1-ylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72293323
• LogD (pH = 7.4): 0.7231353
• Log P: 0.7231379
• 摩尔折射率: 103.9539 cm^3
• 极化性: 34.485264 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.04
• LOG S: -3.01
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5