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

• ChemBase编号: 479554
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(n(ncc1)C)C(NC(=O)c1oc(cc1)CSc1ncccn1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C17H19N5O3S/c1-22-14(6-9-20-22)13(10-24-2)21-16(23)15-5-4-12(25-15)11-26-17-18-7-3-8-19-17/h3-9,13H,10-11H2,1-2H3,(H,21,23)
• InChIKey: YVIDZBFXTQKCIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.978305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9610467
• LogD (pH = 7.4): 0.96121407
• Log P: 0.9612163
• 摩尔折射率: 110.5937 cm^3
• 极化性: 37.199966 Å^3
• 极化表面积: 95.07 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: 1
• Log P: 0.17
• LOG S: -3.38
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8