(1R,2R)-2-phenyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 709903
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)[C@H]1[C@@H](C1)c1ccccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)[C@@H]1C[C@H]1c1ccccc1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H27N3O/c1-13(2)23(12-19-14(3)21-22(5)15(19)4)20(24)18-11-17(18)16-9-7-6-8-10-16/h6-10,13,17-18H,11-12H2,1-5H3/t17-,18+/m0/s1
• InChIKey: WHRAKESEDQDESW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-phenyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-isopropyl-2-phenyl-N-[(trimethylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-isopropyl-2-phenyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8722594
• LogD (pH = 7.4): 2.8743045
• Log P: 2.8743308
• 摩尔折射率: 108.7267 cm^3
• 极化性: 37.226624 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.51
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5