(4-{[(2S,5R)-5-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)oxolan-2-yl]methyl}phenyl)methanol

• ChemBase编号: 817967
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(cn(nc1)C)CN(C[C@@H]1O[C@H](Cc2ccc(cc2)CO)CC1)CC
• Canonical SMILES: CCN(Cc1cnn(c1)C)C[C@H]1CC[C@H](O1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C20H29N3O2/c1-3-23(13-18-11-21-22(2)12-18)14-20-9-8-19(25-20)10-16-4-6-17(15-24)7-5-16/h4-7,11-12,19-20,24H,3,8-10,13-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: OATJMAQIXXJYMQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(2S,5R)-5-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)oxolan-2-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[(2S,5R)-5-({ethyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)oxolan-2-yl]methyl}phenyl)methanol
• 别名: (4-{[(2S*,5R*)-5-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)tetrahydrofuran-2-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.039005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14380486
• LogD (pH = 7.4): 1.6285911
• Log P: 2.4234512
• 摩尔折射率: 112.3611 cm^3
• 极化性: 38.929157 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.87
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8