N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 317125
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C17H19N3O3S/c1-11-2-3-16(23-11)14-7-15(20-19-14)17(22)18-8-13(9-21)6-12-4-5-24-10-12/h2-5,7,10,13,21H,6,8-9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: ONOMFCFUQXCQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.696204
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7723558
• LogD (pH = 7.4): 1.751743
• Log P: 1.7726269
• 摩尔折射率: 93.2787 cm^3
• 极化性: 35.81591 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.94
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 7