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

• ChemBase编号: 773202
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C17H15N5O2S/c1-10-3-6-16(24-10)14-8-15(19-18-14)17(23)22(2)9-11-4-5-12-13(7-11)21-25-20-12/h3-8H,9H2,1-2H3,(H,18,19)
• InChIKey: OXPLVHNKNDLGSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.665728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6561184
• LogD (pH = 7.4): 2.6340475
• Log P: 2.6564093
• 摩尔折射率: 95.8945 cm^3
• 极化性: 37.306534 Å^3
• 极化表面积: 87.91 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: 1.55
• LOG S: -3.1
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4