5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 452805
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)COC)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C24H24N6O3/c1-32-16-21-19(23(31)26-12-9-17-6-5-11-25-14-17)15-28-30(21)24-27-13-10-20(29-24)18-7-3-4-8-22(18)33-2/h3-8,10-11,13-15H,9,12,16H2,1-2H3,(H,26,31)
• InChIKey: OWKFICZNJQBRGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[2-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037753
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2644076
• LogD (pH = 7.4): 2.3539941
• Log P: 2.3553004
• 摩尔折射率: 124.8878 cm^3
• 极化性: 48.013317 Å^3
• 极化表面积: 104.05 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: 8
• 质子供体: 1
• Log P: 1.18
• LOG S: -5.2
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 7