1-(2-methoxyphenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 723986
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: n1(ncc(c1)C(=O)NCc1c(nns1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1snnc1C
• InChI: InChI=1S/C15H15N5O2S/c1-10-14(23-19-18-10)8-16-15(21)11-7-17-20(9-11)12-5-3-4-6-13(12)22-2/h3-7,9H,8H2,1-2H3,(H,16,21)
• InChIKey: BDNKHJQNSDEVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.013981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5527236
• LogD (pH = 7.4): 1.5527288
• Log P: 1.5527297
• 摩尔折射率: 88.1442 cm^3
• 极化性: 32.931774 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.91
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5