2-{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 453333
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c2nnc(N3CCC(CC3)CCO)cc2)n(ccn1)C
• Canonical SMILES: OCCC1CCN(CC1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C15H21N5O/c1-19-10-7-16-15(19)13-2-3-14(18-17-13)20-8-4-12(5-9-20)6-11-21/h2-3,7,10,12,21H,4-6,8-9,11H2,1H3
• InChIKey: PWVYEZVCWJBBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}ethanol
• 别名: 2-{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.137437
• LogD (pH = 7.4): 1.1393819
• Log P: 1.1394067
• 摩尔折射率: 94.3079 cm^3
• 极化性: 31.3153 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 0.49
• LOG S: -1.71
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4