1-methyl-6-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 846321
• 分子式: C17H18F3N5O2
• 平均质量: 381.3523296
• 单一同位素质量: 381.1412595
• SMILES: n1c(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O2/c1-24-15(26)7-5-13(23-24)16(27)22-12-3-2-8-25(10-12)14-6-4-11(9-21-14)17(18,19)20/h4-7,9,12H,2-3,8,10H2,1H3,(H,22,27)
• InChIKey: KACLIVRBHMILKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.3560705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7450343
• LogD (pH = 7.4): 1.9300587
• Log P: 1.9330689
• 摩尔折射率: 93.707 cm^3
• 极化性: 33.522457 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: 1.57
• LOG S: -6.25
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3