N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 505575
• 分子式: C17H14N6OS
• 平均质量: 350.39766
• 单一同位素质量: 350.0949801
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccncc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H14N6OS/c1-23(10-11-2-3-13-15(8-11)22-25-21-13)17(24)16-9-14(19-20-16)12-4-6-18-7-5-12/h2-9H,10H2,1H3,(H,19,20)
• InChIKey: VTPBMPJXKIWDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.308912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1699605
• LogD (pH = 7.4): 2.1736226
• Log P: 2.1789289
• 摩尔折射率: 96.197 cm^3
• 极化性: 37.7637 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.09
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4