N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-oxo-2-(thiophene-3-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 658932
• 分子式: C20H21N5O3S2
• 平均质量: 443.54244
• 单一同位素质量: 443.10858156
• SMILES: c12c(nc(s1)NC(=O)c1cscc1)CC(C(=O)NCCn1nc(cc1C)C)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cscc1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C20H21N5O3S2/c1-11-7-12(2)25(24-11)5-4-21-18(27)14-8-15-17(16(26)9-14)30-20(22-15)23-19(28)13-3-6-29-10-13/h3,6-7,10,14H,4-5,8-9H2,1-2H3,(H,21,27)(H,22,23,28)
• InChIKey: JZOPYUIJYUCSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-oxo-2-(thiophene-3-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-7-oxo-2-(thiophene-3-amido)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-oxo-2-[(3-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.80209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6998583
• LogD (pH = 7.4): 1.7026389
• Log P: 1.70284
• 摩尔折射率: 126.7004 cm^3
• 极化性: 42.89407 Å^3
• 极化表面积: 105.98 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: 6
• 质子供体: 2
• Log P: 2.16
• LOG S: -5.56
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6