2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]acetamide

• ChemBase编号: 765504
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C17H24N6O/c1-12(2)22(3)10-16-19-20-21-23(16)11-17(24)18-15-9-14(15)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H,18,24)/t14-,15+/m0/s1
• InChIKey: NBUUVMZLSDOYIN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[(1R*,2S*)-2-phenylcyclopropyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.134851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05528288
• LogD (pH = 7.4): 0.9463605
• Log P: 0.999716
• 摩尔折射率: 105.153 cm^3
• 极化性: 35.410618 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.8
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7