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

• ChemBase编号: 469450
• 分子式: C28H24N6O2
• 平均质量: 476.52916
• 单一同位素质量: 476.19607404
• SMILES: n1(c(c(C(=O)NC(c2ccncc2)c2ccccc2)cn1)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C28H24N6O2/c1-19-23(27(35)33-26(20-8-4-3-5-9-20)21-12-15-29-16-13-21)18-31-34(19)28-30-17-14-24(32-28)22-10-6-7-11-25(22)36-2/h3-18,26H,1-2H3,(H,33,35)
• InChIKey: FNHUKDHVVUYXMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.595741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.148372
• LogD (pH = 7.4): 4.2531
• Log P: 4.254663
• 摩尔折射率: 138.1207 cm^3
• 极化性: 53.161995 Å^3
• 极化表面积: 94.82 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: 1
• Log P: 2.89
• LOG S: -6.79
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6