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

• ChemBase编号: 767839
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C24H24N6O2/c1-17-20(23(31)26-12-5-6-18-9-13-25-14-10-18)16-28-30(17)24-27-15-11-21(29-24)19-7-3-4-8-22(19)32-2/h3-4,7-11,13-16H,5-6,12H2,1-2H3,(H,26,31)
• InChIKey: ZZUPCMQVTRUSJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0869431
• LogD (pH = 7.4): 3.2019088
• Log P: 3.2036526
• 摩尔折射率: 123.1939 cm^3
• 极化性: 47.24818 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 8
• 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: -6.12
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7