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

• ChemBase编号: 742319
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: n1(c(c(cn1)C(=O)NCc1ccncc1)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H20N6O2/c1-15-18(21(29)25-13-16-7-10-23-11-8-16)14-26-28(15)22-24-12-9-19(27-22)17-5-3-4-6-20(17)30-2/h3-12,14H,13H2,1-2H3,(H,25,29)
• InChIKey: MJWIYLSKSDIJQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.523713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3607295
• LogD (pH = 7.4): 2.4688015
• Log P: 2.4704227
• 摩尔折射率: 113.8379 cm^3
• 极化性: 43.56123 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: 1.55
• LOG S: -5.25
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5