4-methyl-2-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 671943
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2nnccc2)CC1
• Canonical SMILES: O=C(c1cccnn1)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H19N5O/c1-12-4-2-5-14-16(12)21-17(20-14)13-7-10-23(11-8-13)18(24)15-6-3-9-19-22-15/h2-6,9,13H,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: BPRNTLCNCGMDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-[1-(3-pyridazinylcarbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2966447
• LogD (pH = 7.4): 1.6448698
• Log P: 1.6520927
• 摩尔折射率: 92.4528 cm^3
• 极化性: 35.534935 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.09
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2