1-(2-ethoxyethyl)-N,3-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 435309
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N(C1CCCc2c1cccc2)C)C
• InChI: InChI=1S/C20H27N3O2/c1-4-25-13-12-23-19(14-15(2)21-23)20(24)22(3)18-11-7-9-16-8-5-6-10-17(16)18/h5-6,8,10,14,18H,4,7,9,11-13H2,1-3H3
• InChIKey: GFCWMAXLEKBODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N,3-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(2-ethoxyethyl)-N,5-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-3-carboxamide
• 别名: 1-(2-ethoxyethyl)-N,3-dimethyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7734625
• LogD (pH = 7.4): 2.7735667
• Log P: 2.7735682
• 摩尔折射率: 110.8887 cm^3
• 极化性: 37.706738 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.38
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6