3-{6-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-yl}-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 339542
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1nc(c2cc(cc(c2)CCC2NCCCC2)O)ccc1N(CCO)C
• Canonical SMILES: OCCN(c1ccc(nn1)c1cc(O)cc(c1)CCC1CCCCN1)C
• InChI: InChI=1S/C20H28N4O2/c1-24(10-11-25)20-8-7-19(22-23-20)16-12-15(13-18(26)14-16)5-6-17-4-2-3-9-21-17/h7-8,12-14,17,21,25-26H,2-6,9-11H2,1H3
• InChIKey: YDAVYHPJVCCGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-yl}-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-{6-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-yl}-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-{6-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-yl}-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.557987
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5118896
• LogD (pH = 7.4): 0.07485224
• Log P: 1.8699112
• 摩尔折射率: 105.9601 cm^3
• 极化性: 40.998325 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.92
• LOG S: -1.85
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7