1-methyl-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: 486240
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: N1=C(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H36N4O3/c1-19-6-3-4-7-21(19)17-28-13-11-20(12-14-28)16-29(18-22-8-5-15-32-22)25(31)23-9-10-24(30)27(2)26-23/h3-4,6-7,20,22H,5,8-18H2,1-2H3
• InChIKey: MVDPTALXYSNHHJ-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7471837
• LogD (pH = 7.4): 0.73706996
• Log P: 2.5452704
• 摩尔折射率: 125.8522 cm^3
• 极化性: 48.41819 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 3.93
• LOG S: -3.3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 7