2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 629045
• 分子式: C22H30N8O2
• 平均质量: 438.526
• 单一同位素质量: 438.24917224
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C22H30N8O2/c1-16-7-5-6-8-20(16)29-13-19(9-23-29)12-27(4)22(31)15-30-21(24-25-26-30)14-28-10-17(2)32-18(3)11-28/h5-9,13,17-18H,10-12,14-15H2,1-4H3/t17-,18+
• InChIKey: FNOPRXXZMJGQEP-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3638132
• LogD (pH = 7.4): 1.423218
• Log P: 1.4240303
• 摩尔折射率: 135.0321 cm^3
• 极化性: 46.78986 Å^3
• 极化表面积: 94.2 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: 9
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.08
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 7