N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase编号: 708139
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C(NCc1ccc2c(c1)nsn2)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C14H15N5O2S/c20-13(5-2-10-3-6-14(21)17-16-10)15-8-9-1-4-11-12(7-9)19-22-18-11/h1,4,7H,2-3,5-6,8H2,(H,15,20)(H,17,21)
• InChIKey: KFBSPJZRWJGGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.883983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68734366
• LogD (pH = 7.4): 0.68738544
• Log P: 0.6873988
• 摩尔折射率: 82.0746 cm^3
• 极化性: 31.975061 Å^3
• 极化表面积: 96.34 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: 2
• Log P: -1.12
• LOG S: -1.87
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 5