N-cyclopentyl-2-[4-(6-oxo-3-phenyl-1,6-dihydropyridazin-4-yl)piperazin-1-yl]propanamide

• ChemBase编号: 396490
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(c(n[nH]c(=O)c1)c1ccccc1)N1CCN(C(C(=O)NC2CCCC2)C)CC1
• Canonical SMILES: O=c1[nH]nc(c(c1)N1CCN(CC1)C(C(=O)NC1CCCC1)C)c1ccccc1
• InChI: InChI=1S/C22H29N5O2/c1-16(22(29)23-18-9-5-6-10-18)26-11-13-27(14-12-26)19-15-20(28)24-25-21(19)17-7-3-2-4-8-17/h2-4,7-8,15-16,18H,5-6,9-14H2,1H3,(H,23,29)(H,24,28)
• InChIKey: XBDXAIUDAFUYJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[4-(6-oxo-3-phenyl-1,6-dihydropyridazin-4-yl)piperazin-1-yl]propanamide
• IUPAC传统名: N-cyclopentyl-2-[4-(6-oxo-3-phenyl-1H-pyridazin-4-yl)piperazin-1-yl]propanamide
• 别名: N-cyclopentyl-2-[4-(6-oxo-3-phenyl-1,6-dihydropyridazin-4-yl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.242978
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8350173
• LogD (pH = 7.4): 1.893813
• Log P: 1.9568081
• 摩尔折射率: 114.1583 cm^3
• 极化性: 43.160393 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.93
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5