5-(3-{[(1,3-benzothiazol-2-yl)amino]methyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 784562
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1c(N2CC(CNc3nc4c(s3)cccc4)CC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(C1)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N5OS/c1-21-16(23)8-13(10-19-21)22-7-6-12(11-22)9-18-17-20-14-4-2-3-5-15(14)24-17/h2-5,8,10,12H,6-7,9,11H2,1H3,(H,18,20)
• InChIKey: XHXNAYNRNMQQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[(1,3-benzothiazol-2-yl)amino]methyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{3-[(1,3-benzothiazol-2-ylamino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{3-[(1,3-benzothiazol-2-ylamino)methyl]-1-pyrrolidinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.494903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7640299
• LogD (pH = 7.4): 1.7670135
• Log P: 1.7670518
• 摩尔折射率: 96.9288 cm^3
• 极化性: 36.537937 Å^3
• 极化表面积: 60.83 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.14
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4