2-[3,5-dimethyl-4-({methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 553757
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(n(nc1C)CCO)C)CN(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: OCCn1nc(c(c1C)CN(Cc1cnn(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H25N5O/c1-15-19(16(2)23(21-15)9-10-25)14-22(3)12-17-11-20-24(13-17)18-7-5-4-6-8-18/h4-8,11,13,25H,9-10,12,14H2,1-3H3
• InChIKey: MMFXWNYPFLZTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-({methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3,5-dimethyl-4-({methyl[(1-phenylpyrazol-4-yl)methyl]amino}methyl)pyrazol-1-yl]ethanol
• 别名: 2-[3,5-dimethyl-4-({methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03018216
• LogD (pH = 7.4): 1.5555472
• Log P: 1.7936237
• 摩尔折射率: 112.5119 cm^3
• 极化性: 38.602253 Å^3
• 极化表面积: 59.11 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.37
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 7