N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 721071
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: C(=O)(C1=NNC(=O)CC1)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H36N4O2/c1-19-6-2-3-7-21(19)14-17-28-15-12-20(13-16-28)18-29(22-8-4-5-9-22)25(31)23-10-11-24(30)27-26-23/h2-3,6-7,20,22H,4-5,8-18H2,1H3,(H,27,30)
• InChIKey: DXDXIGJXGHFLRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.644133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22672419
• LogD (pH = 7.4): 1.6656648
• Log P: 3.5463686
• 摩尔折射率: 123.869 cm^3
• 极化性: 47.64815 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.81
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7