1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 834456
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H24N6O2/c1-17-20(23(31)29(2)15-12-18-8-6-7-13-25-18)16-27-30(17)24-26-14-11-21(28-24)19-9-4-5-10-22(19)32-3/h4-11,13-14,16H,12,15H2,1-3H3
• InChIKey: FMAZKICHKPUZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N,5-dimethyl-N-[2-(2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9686015
• LogD (pH = 7.4): 3.011999
• Log P: 3.0125835
• 摩尔折射率: 122.9118 cm^3
• 极化性: 47.24856 Å^3
• 极化表面积: 86.03 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: 7
• 质子供体: 0
• Log P: 1.56
• LOG S: -5.08
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6