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

• ChemBase编号: 585012
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1=C(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)CCC(=O)N1C
• Canonical SMILES: CN(c1ncccc1CNC(=O)C1=NN(C(=O)CC1)C)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-24(14-15-7-4-3-5-8-15)19-16(9-6-12-21-19)13-22-20(27)17-10-11-18(26)25(2)23-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: AWUAPCWHVBCSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.714314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4229448
• LogD (pH = 7.4): 2.0878003
• Log P: 2.1114793
• 摩尔折射率: 104.5883 cm^3
• 极化性: 39.151352 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.71
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 6