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

• ChemBase编号: 706011
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C26H36N4O2/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/h3-4,7-8,11-12,21,23H,5-6,9-10,13-19H2,1-2H3
• InChIKey: ZBKRHCHNFBCYSJ-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-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-6-oxopyridazine-3-carboxamide
• 别名: N-cyclopentyl-1-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5757727
• LogD (pH = 7.4): 2.0146806
• Log P: 3.8954465
• 摩尔折射率: 129.8357 cm^3
• 极化性: 49.24962 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: 2.64
• LOG S: -4.27
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7