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

• ChemBase编号: 632304
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: C(=O)(c1n[nH]c(=O)cc1)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C25H34N4O2/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/h2-3,6-7,10-11,20,22H,4-5,8-9,12-18H2,1H3,(H,27,30)
• InChIKey: WEGFSIUZJGBBLJ-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-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.838856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3546728
• LogD (pH = 7.4): 1.7964432
• Log P: 3.1428003
• 摩尔折射率: 124.939 cm^3
• 极化性: 47.40722 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: 2.64
• LOG S: -4.92
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7