N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 863666
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)oc(cc1)Cn1nccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cccn1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H15N5O2S/c1-21(10-12-3-5-14-15(9-12)20-25-19-14)17(23)16-6-4-13(24-16)11-22-8-2-7-18-22/h2-9H,10-11H2,1H3
• InChIKey: JAEGUKABQUFVHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2718031
• LogD (pH = 7.4): 2.27192
• Log P: 2.2719214
• 摩尔折射率: 105.8092 cm^3
• 极化性: 35.9592 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.07
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5