N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 772574
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C15H18N6O3S/c1-21(6-10-5-11(7-23-2)19-18-10)14(22)13-4-3-12(24-13)8-25-15-16-9-17-20-15/h3-5,9H,6-8H2,1-2H3,(H,18,19)(H,16,17,20)
• InChIKey: LSPRQSQDRBYGEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.833663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14467
• LogD (pH = 7.4): -0.15837371
• Log P: -0.14427398
• 摩尔折射率: 96.6396 cm^3
• 极化性: 35.04502 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.35
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 8