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

• ChemBase编号: 432676
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: N1=C(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H33N5O2/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/h3-8,13,16,21H,9-12,14-15,17-19H2,1-2H3
• InChIKey: VDYFXVZQKFADHB-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)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-6-oxo-N-(pyridin-3-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
• 别名: 1-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]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): -0.7312347
• LogD (pH = 7.4): 0.8242723
• Log P: 2.6334822
• 摩尔折射率: 130.0532 cm^3
• 极化性: 49.77787 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: 3.62
• LOG S: -3.31
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 7