N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 380463
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2nn(c(=O)cc2)C)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H19N5O2S/c1-22-16(24)9-8-14(21-22)17(25)19-12-5-4-10-23(11-12)18-20-13-6-2-3-7-15(13)26-18/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,19,25)
• InChIKey: GHBVXUKPIGBEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.904571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5024529
• LogD (pH = 7.4): 2.5029054
• Log P: 2.5029113
• 摩尔折射率: 100.1207 cm^3
• 极化性: 38.466774 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.7
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3