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

• ChemBase编号: 473057
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H21N3O/c1-23(21(25)20-14-19(20)17-6-3-2-4-7-17)15-16-8-10-18(11-9-16)24-13-5-12-22-24/h2-13,19-20H,14-15H2,1H3/t19-,20+/m0/s1
• InChIKey: HBHIVEGZOITWKE-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-methyl-2-phenyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-methyl-2-phenyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-methyl-2-phenyl-N-[4-(1H-pyrazol-1-yl)benzyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4279175
• LogD (pH = 7.4): 3.427974
• Log P: 3.4279747
• 摩尔折射率: 99.2764 cm^3
• 极化性: 38.553276 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: 2.8
• LOG S: -4.01
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5