N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 562650
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C15H17N5O2S/c1-10-3-4-13(22-10)11-9-12(19-18-11)14(21)16-6-8-23-15-17-5-7-20(15)2/h3-5,7,9H,6,8H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: LTVBENNDRCEZSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.695939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.346428
• LogD (pH = 7.4): 1.5005493
• Log P: 1.5243396
• 摩尔折射率: 90.2787 cm^3
• 极化性: 34.500427 Å^3
• 极化表面积: 88.74 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.7
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6