5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-(2-phenylethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 438971
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)COC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C26H27N5O3/c1-30(16-14-19-9-5-4-6-10-19)25(32)21-17-28-31(23(21)18-33-2)26-27-15-13-22(29-26)20-11-7-8-12-24(20)34-3/h4-13,15,17H,14,16,18H2,1-3H3
• InChIKey: LZVBDQWGWGDYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-(2-phenylethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-methyl-N-(2-phenylethyl)-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): 3.7966475
• LogD (pH = 7.4): 3.796649
• Log P: 3.796649
• 摩尔折射率: 131.9414 cm^3
• 极化性: 50.756607 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.57
• LOG S: -5.09
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7