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

• ChemBase编号: 758345
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(C(=O)NC2c3nc(sc3CCC2)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C19H20N4O2S/c1-11-21-18-15(7-4-8-16(18)26-11)22-19(24)14-10-20-23-17(14)12-5-3-6-13(9-12)25-2/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,20,23)(H,22,24)
• InChIKey: ILKJFYHRGBILRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.707099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.085636
• LogD (pH = 7.4): 3.0862205
• Log P: 3.0883746
• 摩尔折射率: 100.8824 cm^3
• 极化性: 39.12797 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.96
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4