N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 725397
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H15N5O2S/c24-18(19-10-12-6-7-15-16(8-12)23-26-22-15)17-9-13(20-21-17)11-25-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,19,24)(H,20,21)
• InChIKey: QHZUUVGDCCMXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.10866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0923958
• LogD (pH = 7.4): 3.084297
• Log P: 3.0925016
• 摩尔折射率: 99.3968 cm^3
• 极化性: 37.992054 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 3.32
• LOG S: -5.49
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6