N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 474229
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1cccs1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H18N4OS2/c1-21(9-13-11-5-2-3-6-12(11)19-20-13)17(22)14-10-24-16(18-14)15-7-4-8-23-15/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,19,20)
• InChIKey: LZNNYIVBXDXNQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4441645
• LogD (pH = 7.4): 3.4442751
• Log P: 3.4442766
• 摩尔折射率: 107.0492 cm^3
• 极化性: 36.498173 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4