2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 378324
• 分子式: C22H33ClN4O3
• 平均质量: 436.97542
• 单一同位素质量: 436.22411862
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C22H33ClN4O3/c23-20-7-8-21(28)27(24-20)16-22(29)26(15-19-6-3-13-30-19)14-17-9-11-25(12-10-17)18-4-1-2-5-18/h7-8,17-19H,1-6,9-16H2
• InChIKey: LYJJJLJRZYNJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(3-chloro-6-oxo-1(6H)-pyridazinyl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.586119
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7128233
• LogD (pH = 7.4): -0.7588392
• Log P: 1.7417399
• 摩尔折射率: 118.2787 cm^3
• 极化性: 45.3436 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -3.61
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7