2-[(6-phenylpyridazin-3-yl)amino]-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 496712
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: n1nc(NCC(c2cnccc2)O)ccc1c1ccccc1
• Canonical SMILES: OC(c1cccnc1)CNc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C17H16N4O/c22-16(14-7-4-10-18-11-14)12-19-17-9-8-15(20-21-17)13-5-2-1-3-6-13/h1-11,16,22H,12H2,(H,19,21)
• InChIKey: RTFCEDOKMJHWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-phenylpyridazin-3-yl)amino]-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-[(6-phenylpyridazin-3-yl)amino]-1-(pyridin-3-yl)ethanol
• 别名: 2-[(6-phenyl-3-pyridazinyl)amino]-1-(3-pyridinyl)ethanol

理论计算性质

JChem

• Acid pKa: 13.852544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.68822
• LogD (pH = 7.4): 1.7517096
• Log P: 1.7525805
• 摩尔折射率: 87.4541 cm^3
• 极化性: 33.645638 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -1.43
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5