N-{[3-(dimethylamino)thiolan-3-yl]methyl}-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 579134
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCC1(N(C)C)CCSC1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCC1(CSCC1)N(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-22(2)18(8-9-25-12-18)11-19-17(23)15-10-14(20-21-15)13-6-4-5-7-16(13)24-3/h4-7,10H,8-9,11-12H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: QJYCTEAIRLKLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-5-(2-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.292018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2551588
• LogD (pH = 7.4): 0.46027878
• Log P: 1.3585973
• 摩尔折射率: 102.4758 cm^3
• 极化性: 40.197536 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6