3-(5-methylfuran-2-yl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 496700
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1c2c(sc1)CCCC2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1csc2c1CCCC2
• InChI: InChI=1S/C19H21N3O2S/c1-12-6-7-17(24-12)15-10-16(22-21-15)19(23)20-9-8-13-11-25-18-5-3-2-4-14(13)18/h6-7,10-11H,2-5,8-9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: PVVKAQLCHRBFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.696237
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9426298
• LogD (pH = 7.4): 3.9220185
• Log P: 3.942901
• 摩尔折射率: 99.7965 cm^3
• 极化性: 37.96939 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.77
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5