N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 483451
• 分子式: C14H15N7O2S
• 平均质量: 345.3796
• 单一同位素质量: 345.10079376
• SMILES: n12c(nnc1CCC2)CNC(=O)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C14H15N7O2S/c22-13(15-6-12-19-18-11-2-1-5-21(11)12)10-4-3-9(23-10)7-24-14-16-8-17-20-14/h3-4,8H,1-2,5-7H2,(H,15,22)(H,16,17,20)
• InChIKey: NKTGRVXRWPZXOS-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}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9821425
• LogD (pH = 7.4): -0.99549645
• Log P: -0.98139524
• 摩尔折射率: 91.8638 cm^3
• 极化性: 32.62727 Å^3
• 极化表面积: 114.52 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: 6
• 质子供体: 2
• Log P: -1.88
• LOG S: -1.43
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 6