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

• ChemBase编号: 613616
• 分子式: C20H21N5O4S
• 平均质量: 427.47684
• 单一同位素质量: 427.13142518
• SMILES: c12c(nc(s1)NC(=O)c1occc1)CC(C(=O)NCCn1nc(cc1C)C)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccco1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C20H21N5O4S/c1-11-8-12(2)25(24-11)6-5-21-18(27)13-9-14-17(15(26)10-13)30-20(22-14)23-19(28)16-4-3-7-29-16/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,21,27)(H,22,23,28)
• InChIKey: UJUBXPLYPZYAJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.589979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97963154
• LogD (pH = 7.4): 0.9799515
• Log P: 0.9826447
• 摩尔折射率: 121.9855 cm^3
• 极化性: 41.113647 Å^3
• 极化表面积: 119.12 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: 7
• 质子供体: 2
• Log P: 1.64
• LOG S: -4.76
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 6