N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 549799
• 分子式: C24H37N5O3
• 平均质量: 443.58228
• 单一同位素质量: 443.28964007
• SMILES: N1=C(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)CCC(=O)N1C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)C1=NN(C(=O)CC1)C)CCN(C)C
• InChI: InChI=1S/C24H37N5O3/c1-26(2)14-15-29(24(31)21-11-12-23(30)27(3)25-21)17-19-8-7-13-28(16-19)18-20-9-5-6-10-22(20)32-4/h5-6,9-10,19H,7-8,11-18H2,1-4H3
• InChIKey: JMFRJCUOGQXKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.17678
• LogD (pH = 7.4): -0.66317976
• Log P: 1.5157901
• 摩尔折射率: 126.9398 cm^3
• 极化性: 48.89213 Å^3
• 极化表面积: 68.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -1.45
• 极化表面积: 68.69 Å^2
• 可自由旋转的化学键: 7