4-methyl-2-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 521922
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2nnc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H21N5/c1-12-5-3-7-15-17(12)20-18(19-15)14-6-4-10-23(11-14)16-9-8-13(2)21-22-16/h3,5,7-9,14H,4,6,10-11H2,1-2H3,(H,19,20)
• InChIKey: YZDVDQJGKUJWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-[1-(6-methyl-3-pyridazinyl)-3-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.756195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2145822
• LogD (pH = 7.4): 2.9315946
• Log P: 2.958029
• 摩尔折射率: 93.1326 cm^3
• 极化性: 35.53708 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.56
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2