N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide

• ChemBase编号: 792716
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n12c(nnc1CCC2)CNC(=O)CCc1oc(c2sccc2)cc1
• Canonical SMILES: O=C(NCc1nnc2n1CCC2)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C17H18N4O2S/c22-17(18-11-16-20-19-15-4-1-9-21(15)16)8-6-12-5-7-13(23-12)14-3-2-10-24-14/h2-3,5,7,10H,1,4,6,8-9,11H2,(H,18,22)
• InChIKey: TYPZGPXWWKOEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• IUPAC传统名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3-[5-(thiophen-2-yl)furan-2-yl]propanamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[5-(2-thienyl)-2-furyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.090103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0130975
• LogD (pH = 7.4): 1.0134661
• Log P: 1.0134716
• 摩尔折射率: 92.4773 cm^3
• 极化性: 35.56487 Å^3
• 极化表面积: 72.95 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: 1.32
• LOG S: -5.04
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6