4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1H-imidazole-5-carboxamide

• ChemBase编号: 665880
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(C(=O)NCC2CCN(c3cc(=O)n(nc3)C)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O2/c1-11-15(19-10-18-11)16(24)17-8-12-3-5-22(6-4-12)13-7-14(23)21(2)20-9-13/h7,9-10,12H,3-6,8H2,1-2H3,(H,17,24)(H,18,19)
• InChIKey: JDZSHKBIPPRSPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3H-imidazole-4-carboxamide
• 别名: 4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.965261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2560511
• LogD (pH = 7.4): -1.1221586
• Log P: -1.1199727
• 摩尔折射率: 92.2897 cm^3
• 极化性: 33.438465 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.74
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4