N-(2-methyl-1,3-benzothiazol-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 368167
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H19N5O2S/c1-12-20-15-8-13(4-5-16(15)26-12)21-17(24)11-23-18(25)9-14(10-19-23)22-6-2-3-7-22/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,21,24)
• InChIKey: KBKFFBOXXJAFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1,3-benzothiazol-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(2-methyl-1,3-benzothiazol-5-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(2-methyl-1,3-benzothiazol-5-yl)-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.67171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1825125
• LogD (pH = 7.4): 1.1836617
• Log P: 1.1836997
• 摩尔折射率: 101.9661 cm^3
• 极化性: 38.379795 Å^3
• 极化表面积: 77.9 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: 1.65
• LOG S: -3.3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4