3-(4-methoxyphenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 708486
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C18H20N4O2S/c1-12-17(25-11-20-12)4-3-9-19-18(23)16-10-15(21-22-16)13-5-7-14(24-2)8-6-13/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: JBENWIUSLDSQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.460443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.527052
• LogD (pH = 7.4): 2.5237825
• Log P: 2.527457
• 摩尔折射率: 98.532 cm^3
• 极化性: 38.08999 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7