N-benzyl-N-cyclopentyl-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 729583
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)N(Cc1ccccc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccccc1)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C22H29N5O2/c28-21-14-20(25-12-10-23-11-13-25)15-24-27(21)17-22(29)26(19-8-4-5-9-19)16-18-6-2-1-3-7-18/h1-3,6-7,14-15,19,23H,4-5,8-13,16-17H2
• InChIKey: XJZZIJRRBDSXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-cyclopentyl-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-benzyl-N-cyclopentyl-2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-benzyl-N-cyclopentyl-2-[6-oxo-4-(1-piperazinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.537645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7612032
• LogD (pH = 7.4): -0.2706053
• Log P: 1.2639658
• 摩尔折射率: 114.0332 cm^3
• 极化性: 43.171993 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.36
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6