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

• ChemBase编号: 786896
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)NCCCc1ccncc1)OC
• InChI: InChI=1S/C25H26N6O3/c1-17-21(24(32)27-11-4-5-18-8-12-26-13-9-18)16-29-31(17)25-28-14-10-22(30-25)20-15-19(33-2)6-7-23(20)34-3/h6-10,12-16H,4-5,11H2,1-3H3,(H,27,32)
• InChIKey: IRFKHCGLQLJLQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(pyridin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.929272
• LogD (pH = 7.4): 3.0442376
• Log P: 3.0459814
• 摩尔折射率: 129.6571 cm^3
• 极化性: 49.76524 Å^3
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.97
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 7