5-(phenoxymethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 551787
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H19N5O2S/c1-11(2)16-15(25-22-21-16)9-18-17(23)14-8-12(19-20-14)10-24-13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: TXNFMXMITVLXTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107696
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0448353
• LogD (pH = 7.4): 3.0367193
• Log P: 3.044942
• 摩尔折射率: 96.7894 cm^3
• 极化性: 35.945087 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.51
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7