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

• ChemBase编号: 362328
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H15N5OS/c1-23(11-12-7-8-15-16(9-12)22-25-21-15)18(24)14-10-19-20-17(14)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,20)
• InChIKey: DONZUQDKWSLSDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.805279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.476571
• LogD (pH = 7.4): 3.4764302
• Log P: 3.4766002
• 摩尔折射率: 98.4764 cm^3
• 极化性: 38.66574 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.54
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4