N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 341827
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: N1=C(C(=O)NCc2c(N3CCOCC3)nccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C15H19N5O3/c21-13-4-3-12(18-19-13)15(22)17-10-11-2-1-5-16-14(11)20-6-8-23-9-7-20/h1-2,5H,3-4,6-10H2,(H,17,22)(H,19,21)
• InChIKey: XQIXBNAGBLXRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.636984
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.72078323
• LogD (pH = 7.4): -0.077175505
• Log P: -0.05517036
• 摩尔折射率: 84.1535 cm^3
• 极化性: 31.439934 Å^3
• 极化表面积: 95.92 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: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.21
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 4