N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 338704
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nc2c(s1)cccc2)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1nc2c(s1)cccc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H19N5O2S/c1-22-16(24)8-13(10-20-22)23-7-6-12(11-23)9-19-17(25)18-21-14-4-2-3-5-15(14)26-18/h2-5,8,10,12H,6-7,9,11H2,1H3,(H,19,25)
• InChIKey: UYXYNVOXBAUXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,3-benzothiazole-2-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.617903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0618844
• LogD (pH = 7.4): 1.0618826
• Log P: 1.0618849
• 摩尔折射率: 100.714 cm^3
• 极化性: 38.286247 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: 1.81
• LOG S: -3.44
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4