N,1-dimethyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 584172
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(C(=O)N([C@@H](c2c3c(ccc2)cccc3)C)C)n(nc(c1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(C)C)[C@@H](c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H25N3O/c1-14(2)19-13-20(24(5)22-19)21(25)23(4)15(3)17-12-8-10-16-9-6-7-11-18(16)17/h6-15H,1-5H3/t15-/m1/s1
• InChIKey: CZIKZFSRVUEVEH-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N,2-dimethyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-N,1-dimethyl-N-[(1R)-1-(1-naphthyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.124443
• LogD (pH = 7.4): 4.1245155
• Log P: 4.1245165
• 摩尔折射率: 112.9852 cm^3
• 极化性: 39.839638 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.11
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4