N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 425775
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)c1oc(cc1)CSc1[nH]cnn1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C17H16N6O2S/c1-22(9-12-8-18-15-4-2-3-7-23(12)15)16(24)14-6-5-13(25-14)10-26-17-19-11-20-21-17/h2-8,11H,9-10H2,1H3,(H,19,20,21)
• InChIKey: LPJBULAGTUTKPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.929436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27428123
• LogD (pH = 7.4): 0.25560308
• Log P: 0.38059703
• 摩尔折射率: 101.7857 cm^3
• 极化性: 36.758873 Å^3
• 极化表面积: 92.32 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: 0.24
• LOG S: -3.4
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 6