3-{[(2S,5R)-5-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)oxolan-2-yl]methyl}benzonitrile

• ChemBase编号: 708421
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(cn(nc1)C)CN(C[C@@H]1O[C@H](Cc2cc(C#N)ccc2)CC1)CC
• Canonical SMILES: CCN(Cc1cnn(c1)C)C[C@H]1CC[C@H](O1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C20H26N4O/c1-3-24(14-18-12-22-23(2)13-18)15-20-8-7-19(25-20)10-16-5-4-6-17(9-16)11-21/h4-6,9,12-13,19-20H,3,7-8,10,14-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: DSNJXKHUDCYGGX-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S,5R)-5-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)oxolan-2-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(2S,5R)-5-({ethyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)oxolan-2-yl]methyl}benzonitrile
• 别名: 3-{[(2S*,5R*)-5-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)tetrahydrofuran-2-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4796411
• LogD (pH = 7.4): 2.252037
• Log P: 3.0468972
• 摩尔折射率: 111.2668 cm^3
• 极化性: 38.30569 Å^3
• 极化表面积: 54.08 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: 0
• Log P: 1.99
• LOG S: -2.62
• 极化表面积: 54.08 Å^2
• 可自由旋转的化学键: 7