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

• ChemBase编号: 598003
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H17N5O2S/c1-24(11-13-7-8-16-17(9-13)23-27-22-16)19(25)18-10-14(20-21-18)12-26-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,20,21)
• InChIKey: INQXTKCEMNXBMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3161652
• LogD (pH = 7.4): 3.3152988
• Log P: 3.3161776
• 摩尔折射率: 104.2935 cm^3
• 极化性: 39.83049 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 3.05
• LOG S: -4.61
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6