1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 860942
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)N(CC(C)C)C)OC
• InChI: InChI=1S/C22H27N5O3/c1-14(2)13-26(4)21(28)18-12-24-27(15(18)3)22-23-10-9-19(25-22)17-11-16(29-5)7-8-20(17)30-6/h7-12,14H,13H2,1-6H3
• InChIKey: IVYJKFZZJSMQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-isobutyl-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.273921
• LogD (pH = 7.4): 3.2739298
• Log P: 3.27393
• 摩尔折射率: 116.4863 cm^3
• 极化性: 44.753674 Å^3
• 极化表面积: 82.37 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: 0
• Log P: 2.47
• LOG S: -4.09
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4