1-(6-{methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}pyridin-2-yl)ethan-1-ol

• ChemBase编号: 704927
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1(ncc(c1)CN(c1nc(C(O)C)ccc1)C)c1ccccc1
• Canonical SMILES: CN(c1cccc(n1)C(O)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-14(23)17-9-6-10-18(20-17)21(2)12-15-11-19-22(13-15)16-7-4-3-5-8-16/h3-11,13-14,23H,12H2,1-2H3
• InChIKey: PQMGPUIKRMFAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}pyridin-2-yl)ethan-1-ol
• IUPAC传统名: 1-(6-{methyl[(1-phenylpyrazol-4-yl)methyl]amino}pyridin-2-yl)ethanol
• 别名: 1-(6-{methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}-2-pyridinyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.15785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.584262
• LogD (pH = 7.4): 3.1363564
• Log P: 3.1512527
• 摩尔折射率: 92.4051 cm^3
• 极化性: 35.228218 Å^3
• 极化表面积: 54.18 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.46
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5