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

• ChemBase编号: 463649
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1ccsc1)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H20N4O2S/c1-21-5-2-3-16(21)14-8-15(20-19-14)17(23)18-9-13(10-22)7-12-4-6-24-11-12/h2-6,8,11,13,22H,7,9-10H2,1H3,(H,18,23)(H,19,20)
• InChIKey: IIRGOJRBRBFTQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.37733
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7363129
• LogD (pH = 7.4): 1.7319402
• Log P: 1.7363801
• 摩尔折射率: 95.2711 cm^3
• 极化性: 36.62036 Å^3
• 极化表面积: 82.94 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: 3
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.4
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 7