1-methyl-6-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 336401
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: n1c(C(=O)NC2CCN(CC2)C2CCSCC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H24N4O2S/c1-19-15(21)3-2-14(18-19)16(22)17-12-4-8-20(9-5-12)13-6-10-23-11-7-13/h2-3,12-13H,4-11H2,1H3,(H,17,22)
• InChIKey: JIWLRKZJJGAFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[1-(thian-4-yl)piperidin-4-yl]pyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.932115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1890068
• LogD (pH = 7.4): -1.864939
• Log P: 0.18257241
• 摩尔折射率: 93.7521 cm^3
• 极化性: 35.52201 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 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: -3.06
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3