2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-phenylcycloprop-2-ene-1-carboxamide

• ChemBase编号: 835519
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(=C(C1C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1)C)c1ccccc1
• Canonical SMILES: O=C(C1C(=C1C)c1ccccc1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C22H26N4O2/c1-15-20(17-6-4-3-5-7-17)21(15)22(28)23-13-16-8-10-26(11-9-16)18-12-19(27)25(2)24-14-18/h3-7,12,14,16,21H,8-11,13H2,1-2H3,(H,23,28)
• InChIKey: GTQGWFMVBJBRFH-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}-3-phenylcycloprop-2-ene-1-carboxamide
• IUPAC传统名: 2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3-phenylcycloprop-2-ene-1-carboxamide
• 别名: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-phenylcycloprop-2-ene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.473779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2700846
• LogD (pH = 7.4): 1.2700859
• Log P: 1.2700859
• 摩尔折射率: 111.3702 cm^3
• 极化性: 41.4755 Å^3
• 极化表面积: 65.01 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: 1.71
• LOG S: -3.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5