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

• ChemBase编号: 836867
• 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(c2cc(OC)ccc2)ccn1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C24H24N6O2/c1-17-21(23(31)26-11-4-5-18-8-12-25-13-9-18)16-28-30(17)24-27-14-10-22(29-24)19-6-3-7-20(15-19)32-2/h3,6-10,12-16H,4-5,11H2,1-2H3,(H,26,31)
• InChIKey: OPAYQTOJQGPEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(pyridin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(3-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: 47.244442 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: 2.61
• LOG S: -6.14
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7