1-(2-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 746767
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(ncc(c1)C(=O)NCc1nc2c(s1)CCCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H20N4O2S/c1-25-16-8-4-3-7-15(16)23-12-13(10-21-23)19(24)20-11-18-22-14-6-2-5-9-17(14)26-18/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3,(H,20,24)
• InChIKey: SYKKMVYFEQNONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.038202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8903353
• LogD (pH = 7.4): 2.8907452
• Log P: 2.8907514
• 摩尔折射率: 101.0025 cm^3
• 极化性: 38.46202 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.51
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5