N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 605729
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: N1=C(C(=O)N(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33N5O2/c1-26-22(29)9-8-21(25-26)23(30)28(17-19-5-4-12-24-15-19)16-18-10-13-27(14-11-18)20-6-2-3-7-20/h4-5,12,15,18,20H,2-3,6-11,13-14,16-17H2,1H3
• InChIKey: WYYCAOFRXARTDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-1-methyl-6-oxo-N-(3-pyridinylmethyl)-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7765365
• LogD (pH = 7.4): -0.75129867
• Log P: 1.7502896
• 摩尔折射率: 116.8126 cm^3
• 极化性: 45.062355 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.91
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 6