1-ethyl-N-methyl-3-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 349707
• 分子式: C18H22N4OS2
• 平均质量: 374.52348
• 单一同位素质量: 374.12350334
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1csc(n1)c1cccs1)C)C(C)C
• InChI: InChI=1S/C18H22N4OS2/c1-5-22-15(9-14(20-22)12(2)3)18(23)21(4)10-13-11-25-17(19-13)16-7-6-8-24-16/h6-9,11-12H,5,10H2,1-4H3
• InChIKey: DKXBOLHFIMZIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6173608
• LogD (pH = 7.4): 3.6174545
• Log P: 3.6174557
• 摩尔折射率: 123.5425 cm^3
• 极化性: 39.042225 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.45
• LOG S: -4.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6