1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(oxolan-3-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 529580
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N(C1CCOC1)C
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)N(C1COCC1)C)OC
• InChI: InChI=1S/C22H25N5O4/c1-14-18(21(28)26(2)15-8-10-31-13-15)12-24-27(14)22-23-9-7-19(25-22)17-11-16(29-3)5-6-20(17)30-4/h5-7,9,11-12,15H,8,10,13H2,1-4H3
• InChIKey: LYLYYKYXXICFAV-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-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(oxolan-3-yl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N,5-dimethyl-N-(tetrahydro-3-furanyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9308442
• LogD (pH = 7.4): 1.9308531
• Log P: 1.9308532
• 摩尔折射率: 116.3522 cm^3
• 极化性: 44.730366 Å^3
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.81
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 4