N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 605932
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(C(=O)NC(C2CC2)c2nccc(c2)C)ccc(=O)n1C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C16H18N4O2/c1-10-7-8-17-13(9-10)15(11-3-4-11)18-16(22)12-5-6-14(21)20(2)19-12/h5-9,11,15H,3-4H2,1-2H3,(H,18,22)
• InChIKey: CZVXNAFJGNEAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.55051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3214748
• LogD (pH = 7.4): 1.3962814
• Log P: 1.3973336
• 摩尔折射率: 82.5099 cm^3
• 极化性: 31.069016 Å^3
• 极化表面积: 74.66 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: -0.11
• LOG S: -1.29
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4