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

• ChemBase编号: 595082
• 分子式: C21H21N5O3S
• 平均质量: 423.48814
• 单一同位素质量: 423.13651056
• SMILES: c12c(nc(s1)NC(=O)c1ccccc1)CC(C(=O)NCc1c(n(nc1)C)C)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccccc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C21H21N5O3S/c1-12-15(11-23-26(12)2)10-22-19(28)14-8-16-18(17(27)9-14)30-21(24-16)25-20(29)13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,22,28)(H,24,25,29)
• InChIKey: VXCIBPPAGBNRMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.050357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7135403
• LogD (pH = 7.4): 1.7137678
• Log P: 1.71378
• 摩尔折射率: 125.5267 cm^3
• 极化性: 42.31444 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -4.93
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5