1-methyl-N-(2-phenylethyl)-3-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 425998
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1cnccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N(Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-17(2)20-14-21(25(3)24-20)22(27)26(16-19-10-7-12-23-15-19)13-11-18-8-5-4-6-9-18/h4-10,12,14-15,17H,11,13,16H2,1-3H3
• InChIKey: VPAPDKGIYMDUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-phenylethyl)-3-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-(2-phenylethyl)-N-(3-pyridinylmethyl)-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): 3.4415905
• LogD (pH = 7.4): 3.5129163
• Log P: 3.5139267
• 摩尔折射率: 119.3269 cm^3
• 极化性: 40.995598 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.28
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7