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

• ChemBase编号: 618926
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(C(=O)N(Cc2[nH]ncc2)C)oc(cc1)CSc1ncccn1
• Canonical SMILES: O=C(N(Cc1[nH]ncc1)C)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C15H15N5O2S/c1-20(9-11-5-8-18-19-11)14(21)13-4-3-12(22-13)10-23-15-16-6-2-7-17-15/h2-8H,9-10H2,1H3,(H,18,19)
• InChIKey: CBRFUCGAYUMSBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0482105
• LogD (pH = 7.4): 1.0484209
• Log P: 1.0484247
• 摩尔折射率: 89.5607 cm^3
• 极化性: 32.88682 Å^3
• 极化表面积: 87.91 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: 0.39
• LOG S: -1.93
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6