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

• ChemBase编号: 319074
• 分子式: C23H22N6O4
• 平均质量: 446.45858
• 单一同位素质量: 446.17025321
• SMILES: n1(c(c(cn1)C(=O)NCc1nocc1)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1nocc1)OC
• InChI: InChI=1S/C23H22N6O4/c1-31-16-5-6-20(32-2)17(11-16)19-7-9-24-23(27-19)29-21(14-3-4-14)18(13-26-29)22(30)25-12-15-8-10-33-28-15/h5-11,13-14H,3-4,12H2,1-2H3,(H,25,30)
• InChIKey: LVBWTCNOKVJSFE-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-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-(3-isoxazolylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.209136
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4002035
• LogD (pH = 7.4): 2.40021
• Log P: 2.4002106
• 摩尔折射率: 120.5712 cm^3
• 极化性: 45.945347 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: 1.22
• LOG S: -5.3
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 6