N-(furan-2-ylmethyl)-3-(1-methyl-1H-pyrrol-2-yl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 716378
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1sccc1)Cc1occc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N(Cc1cccs1)Cc1ccco1
• InChI: InChI=1S/C19H18N4O2S/c1-22-8-2-7-18(22)16-11-17(21-20-16)19(24)23(12-14-5-3-9-25-14)13-15-6-4-10-26-15/h2-11H,12-13H2,1H3,(H,20,21)
• InChIKey: ZXOBSCQTVXGMHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.335215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1740623
• LogD (pH = 7.4): 3.1692452
• Log P: 3.1741345
• 摩尔折射率: 101.2979 cm^3
• 极化性: 38.77301 Å^3
• 极化表面积: 67.06 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.35
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 6