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

• ChemBase编号: 709252
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H31N5O2/c1-20-6-3-4-8-23(20)19-30-14-11-21(12-15-30)17-31(18-22-7-5-13-27-16-22)26(33)24-9-10-25(32)29(2)28-24/h3-10,13,16,21H,11-12,14-15,17-19H2,1-2H3
• InChIKey: WVCQHUOXXHAUOI-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-(pyridin-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-6-oxo-N-(pyridin-3-ylmethyl)pyridazine-3-carboxamide
• 别名: 1-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-6-oxo-N-(3-pyridinylmethyl)-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.60583264
• LogD (pH = 7.4): 0.94967425
• Log P: 2.7588842
• 摩尔折射率: 131.1232 cm^3
• 极化性: 49.537033 Å^3
• 极化表面积: 69.11 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: 1.55
• LOG S: -4.01
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7