(1R,2R)-N-methyl-2-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 665127
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H22N4O/c1-12(2)21-11-18-19-16(21)10-20(3)17(22)15-9-14(15)13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: LMNMCALYORLXAD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-methyl-2-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-phenylcyclopropanecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.32

JChem

• 摩尔折射率: 87.4768 cm^3
• 极化性: 32.826225 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3333477
• LogD (pH = 7.4): 1.3334587
• Log P: 1.33346