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

• ChemBase编号: 562461
• 分子式: C16H17ClF3N5O
• 平均质量: 387.7872896
• 单一同位素质量: 387.10737253
• SMILES: c1c(N2CC(CNc3ncc(C(F)(F)F)cc3Cl)CC2)cnn(c1=O)C
• Canonical SMILES: Clc1cc(cnc1NCC1CCN(C1)c1cnn(c(=O)c1)C)C(F)(F)F
• InChI: InChI=1S/C16H17ClF3N5O/c1-24-14(26)5-12(8-23-24)25-3-2-10(9-25)6-21-15-13(17)4-11(7-22-15)16(18,19)20/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,21,22)
• InChIKey: CYGNSJWJOAUUHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.022472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7942071
• LogD (pH = 7.4): 1.8011646
• Log P: 1.801254
• 摩尔折射率: 95.3199 cm^3
• 极化性: 33.533543 Å^3
• 极化表面积: 60.83 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4