N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 411409
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n[nH]c(=O)cc1)C(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O2/c24-18-8-7-17(21-22-18)19(25)20-15-6-3-9-23(12-15)16-10-13-4-1-2-5-14(13)11-16/h1-2,4-5,7-8,15-16H,3,6,9-12H2,(H,20,25)(H,22,24)
• InChIKey: UYXXDFDQEJCKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.736004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3241882
• LogD (pH = 7.4): 0.38923317
• Log P: 1.4429762
• 摩尔折射率: 96.5289 cm^3
• 极化性: 36.359337 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 1.14
• LOG S: -4.26
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3