2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 747730
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(n2cccc2)(C)C)CC1)C
• Canonical SMILES: O=C(C(n1cccc1)(C)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H27N5O2/c1-19(2,24-8-4-5-9-24)18(26)20-13-15-6-10-23(11-7-15)16-12-17(25)22(3)21-14-16/h4-5,8-9,12,14-15H,6-7,10-11,13H2,1-3H3,(H,20,26)
• InChIKey: BVUFIFIHPQEZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: 2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(pyrrol-1-yl)propanamide
• 别名: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.357548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0726153
• LogD (pH = 7.4): 1.0726167
• Log P: 1.0726167
• 摩尔折射率: 102.557 cm^3
• 极化性: 38.251564 Å^3
• 极化表面积: 69.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.2
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5