N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 414831
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(C(=O)N(CCCn2nccc2)C)oc(cc1)CSc1ncccn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1ncccn1)CCCn1cccn1
• InChI: InChI=1S/C17H19N5O2S/c1-21(10-4-12-22-11-3-9-20-22)16(23)15-6-5-14(24-15)13-25-17-18-7-2-8-19-17/h2-3,5-9,11H,4,10,12-13H2,1H3
• InChIKey: MAQPWFDICURSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[3-(pyrazol-1-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3891021
• LogD (pH = 7.4): 1.3893046
• Log P: 1.3893071
• 摩尔折射率: 109.241 cm^3
• 极化性: 36.55603 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.55
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8