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

• ChemBase编号: 734392
• 分子式: C24H24N6O4
• 平均质量: 460.48516
• 单一同位素质量: 460.18590328
• SMILES: n1(c(c(cn1)C(=O)NCc1onc(c1)C)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1onc(c1)C)OC
• InChI: InChI=1S/C24H24N6O4/c1-14-10-17(34-29-14)12-26-23(31)19-13-27-30(22(19)15-4-5-15)24-25-9-8-20(28-24)18-11-16(32-2)6-7-21(18)33-3/h6-11,13,15H,4-5,12H2,1-3H3,(H,26,31)
• InChIKey: UQSPGCAMZORELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-[(3-methyl-5-isoxazolyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.165547
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3700986
• LogD (pH = 7.4): 2.370109
• Log P: 2.37011
• 摩尔折射率: 125.5624 cm^3
• 极化性: 47.703423 Å^3
• 极化表面积: 117.19 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: 9
• 质子供体: 1
• Log P: 1.49
• LOG S: -6.03
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 6