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

• ChemBase编号: 636461
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: C1(=NN(C(=O)CC1)C)C(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H38N4O2/c1-20-7-3-4-8-22(20)15-18-29-16-13-21(14-17-29)19-30(23-9-5-6-10-23)26(32)24-11-12-25(31)28(2)27-24/h3-4,7-8,21,23H,5-6,9-19H2,1-2H3
• InChIKey: VWVNSRKGFKEDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-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-1-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-cyclopentyl-1-methyl-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45037073
• LogD (pH = 7.4): 1.8892785
• Log P: 3.7700446
• 摩尔折射率: 128.7657 cm^3
• 极化性: 49.490227 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 4.5
• LOG S: -4.67
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7