1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 767179
• 分子式: C23H22N6O2
• 平均质量: 414.45978
• 单一同位素质量: 414.18042397
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C23H22N6O2/c1-15-7-6-8-17(27-15)13-25-22(30)19-14-26-29(16(19)2)23-24-12-11-20(28-23)18-9-4-5-10-21(18)31-3/h4-12,14H,13H2,1-3H3,(H,25,30)
• InChIKey: OLSUHVJWWVGFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-5-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.437763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.596908
• LogD (pH = 7.4): 2.6820602
• Log P: 2.6832647
• 摩尔折射率: 117.9072 cm^3
• 极化性: 45.32774 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.05
• LOG S: -6.07
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5