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

• ChemBase编号: 436781
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: N1=C(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H34N4O3/c1-18-5-2-3-6-20(18)16-27-12-10-19(11-13-27)15-28(17-21-7-4-14-31-21)24(30)22-8-9-23(29)26-25-22/h2-3,5-6,19,21H,4,7-17H2,1H3,(H,26,29)
• InChIKey: ABYIBIGSLVENNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.643872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9708322
• LogD (pH = 7.4): 0.513443
• Log P: 2.3215945
• 摩尔折射率: 120.9555 cm^3
• 极化性: 46.57833 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.84
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7