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

• ChemBase编号: 443990
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)[C@H]1[C@@H](C1)c1ccccc1)C1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25N3O/c1-13-19(14(2)22(3)21-13)12-23(16-9-10-16)20(24)18-11-17(18)15-7-5-4-6-8-15/h4-8,16-18H,9-12H2,1-3H3/t17-,18+/m0/s1
• InChIKey: WNPDGIFMYANFFH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-cyclopropyl-2-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-cyclopropyl-2-phenyl-N-[(trimethylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-cyclopropyl-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): 2.5644407
• LogD (pH = 7.4): 2.5664861
• Log P: 2.5665123
• 摩尔折射率: 106.7705 cm^3
• 极化性: 36.495014 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: 2.14
• LOG S: -3.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5