1,3-dimethyl-N-(pentan-3-yl)-N-(2-phenylethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 778619
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(C(=O)N(CCc2ccccc2)C(CC)CC)c(nn(c1)C)C
• Canonical SMILES: CCC(N(C(=O)c1cn(nc1C)C)CCc1ccccc1)CC
• InChI: InChI=1S/C19H27N3O/c1-5-17(6-2)22(13-12-16-10-8-7-9-11-16)19(23)18-14-21(4)20-15(18)3/h7-11,14,17H,5-6,12-13H2,1-4H3
• InChIKey: LJKXOZJABBTURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-(pentan-3-yl)-N-(2-phenylethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-(pentan-3-yl)-N-(2-phenylethyl)pyrazole-4-carboxamide
• 别名: N-(1-ethylpropyl)-1,3-dimethyl-N-(2-phenylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6618862
• LogD (pH = 7.4): 3.6620288
• Log P: 3.6620305
• 摩尔折射率: 106.0077 cm^3
• 极化性: 35.98521 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.47
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7